REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i5u_1_B DATA FIRST_RESID 5 DATA SEQUENCE AAHIGLRALA DLATPMAVRV AATLRVADHI AAGHRTAAEI ASAAGAHADS DATA SEQUENCE LDRLLRHLVA VGLFTRDGQG VYGLTEFGEQ LRDDHAAGKR KWLDMNSAVG DATA SEQUENCE RGDLGFVELA HSIRTGQPAY PVRYGTSFWE DLGSDPVLSA SFDTLMSHHL DATA SEQUENCE ELDYTGIAAK YDWAALGHVV DVGGGSGGLL SALLTAHEDL SGTVLDLQGP DATA SEQUENCE ASAAHRRFLD TGLSGRAQVV VGSFFDPLPA GAGGYVLSAV LHDWDDLSAV DATA SEQUENCE AILRRCAEAA GSGGVVLVIE AVAGXXXAGT GMDLRMLTYF GGKERSLAEL DATA SEQUENCE GELAAQAGLA VRAAHPISYV SIVEMTAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.597 177.584 0.021 0.000 1.274 5 A CA 0.000 52.047 52.037 0.017 0.000 0.836 5 A CB 0.000 19.011 19.000 0.018 0.000 0.831 6 A N 0.654 123.499 122.820 0.042 0.000 2.307 6 A HA 0.456 4.776 4.320 0.000 0.000 0.227 6 A C -0.424 177.197 177.584 0.061 0.000 2.319 6 A CA 0.301 52.362 52.037 0.040 0.000 1.868 6 A CB -1.300 17.707 19.000 0.012 0.000 0.663 6 A HN 2.109 nan 8.150 nan 0.000 0.871 7 H N 0.865 119.931 119.070 -0.007 0.000 3.034 7 H HA 0.310 4.866 4.556 0.000 0.000 0.324 7 H C 0.955 176.281 175.328 -0.003 0.000 1.015 7 H CA 1.371 57.416 56.048 -0.005 0.000 1.429 7 H CB 0.524 30.283 29.762 -0.005 0.000 1.429 7 H HN 0.594 nan 8.280 nan 0.000 0.585 8 I N 1.537 121.787 120.570 -0.533 0.000 4.765 8 I HA 0.449 4.619 4.170 0.000 0.000 0.349 8 I C 0.544 176.407 176.117 -0.423 0.000 1.278 8 I CA 0.342 61.423 61.300 -0.365 0.000 1.331 8 I CB -0.084 37.837 38.000 -0.131 0.000 1.570 8 I HN 0.853 nan 8.210 nan 0.000 0.538 9 G N 1.591 110.029 108.800 -0.605 0.000 2.841 9 G HA2 0.030 3.990 3.960 0.000 0.000 0.684 9 G HA3 0.030 3.990 3.960 0.000 0.000 0.684 9 G C -0.273 174.521 174.900 -0.177 0.000 1.273 9 G CA -0.244 44.696 45.100 -0.268 0.000 0.811 9 G HN 0.167 nan 8.290 nan 0.000 0.631 10 L N 1.596 122.756 121.223 -0.105 0.000 1.989 10 L HA 0.023 4.363 4.340 0.000 0.000 0.211 10 L C 3.008 179.845 176.870 -0.055 0.000 1.071 10 L CA 2.699 57.498 54.840 -0.068 0.000 0.749 10 L CB -0.423 41.614 42.059 -0.036 0.000 0.890 10 L HN 0.726 nan 8.230 nan 0.000 0.431 11 R N -0.972 119.503 120.500 -0.042 0.000 2.096 11 R HA -0.133 4.207 4.340 0.000 0.000 0.235 11 R C 2.160 178.439 176.300 -0.034 0.000 1.127 11 R CA 1.209 57.290 56.100 -0.031 0.000 0.968 11 R CB -0.612 29.676 30.300 -0.020 0.000 0.861 11 R HN 0.510 nan 8.270 nan 0.000 0.440 12 A N 1.053 123.846 122.820 -0.046 0.000 1.930 12 A HA -0.118 4.202 4.320 0.000 0.000 0.217 12 A C 2.038 179.594 177.584 -0.048 0.000 1.175 12 A CA 0.841 52.853 52.037 -0.041 0.000 0.627 12 A CB -0.298 18.669 19.000 -0.055 0.000 0.815 12 A HN 0.213 nan 8.150 nan 0.000 0.443 13 L N -0.912 120.271 121.223 -0.068 0.000 2.275 13 L HA 0.113 4.453 4.340 0.000 0.000 0.215 13 L C 2.086 178.926 176.870 -0.049 0.000 1.119 13 L CA 1.614 56.416 54.840 -0.063 0.000 0.790 13 L CB -0.207 41.806 42.059 -0.076 0.000 0.919 13 L HN 0.302 nan 8.230 nan 0.000 0.443 14 A N -1.661 121.134 122.820 -0.042 0.000 2.465 14 A HA 0.136 4.456 4.320 0.000 0.000 0.255 14 A C 0.331 177.896 177.584 -0.030 0.000 1.274 14 A CA -0.274 51.741 52.037 -0.037 0.000 0.920 14 A CB -0.657 18.324 19.000 -0.031 0.000 1.033 14 A HN 0.400 nan 8.150 nan 0.000 0.516 15 D N -0.065 120.320 120.400 -0.025 0.000 2.458 15 D HA 0.219 4.859 4.640 0.000 0.000 0.243 15 D C 0.811 177.101 176.300 -0.017 0.000 1.146 15 D CA 0.400 54.391 54.000 -0.014 0.000 0.877 15 D CB 0.426 41.227 40.800 0.002 0.000 1.176 15 D HN 0.229 nan 8.370 nan 0.000 0.461 16 L N 3.354 124.565 121.223 -0.020 0.000 2.672 16 L HA 0.243 4.584 4.340 0.000 0.000 0.236 16 L C 2.150 179.003 176.870 -0.028 0.000 1.092 16 L CA 0.188 55.015 54.840 -0.021 0.000 0.887 16 L CB -0.058 41.989 42.059 -0.021 0.000 1.168 16 L HN 0.532 nan 8.230 nan 0.000 0.502 17 A N 0.194 122.988 122.820 -0.044 0.000 1.902 17 A HA -0.166 4.154 4.320 0.000 0.000 0.217 17 A C 2.314 179.843 177.584 -0.092 0.000 1.181 17 A CA 2.382 54.354 52.037 -0.108 0.000 0.623 17 A CB -0.647 18.247 19.000 -0.176 0.000 0.818 17 A HN 0.276 nan 8.150 nan 0.000 0.443 18 T N 0.150 114.727 114.554 0.038 0.000 2.698 18 T HA -0.050 4.300 4.350 0.000 0.000 0.260 18 T C -0.208 174.527 174.700 0.059 0.000 1.044 18 T CA 1.590 63.784 62.100 0.157 0.000 1.149 18 T CB -0.930 68.048 68.868 0.183 0.000 0.864 18 T HN 0.452 nan 8.240 nan 0.000 0.419 19 P HA -0.083 nan 4.420 nan 0.000 0.216 19 P C 1.509 178.822 177.300 0.022 0.000 1.150 19 P CA 1.213 64.323 63.100 0.015 0.000 0.837 19 P CB -0.125 31.578 31.700 0.004 0.000 0.786 20 M N -0.480 119.127 119.600 0.012 0.000 2.175 20 M HA -0.017 4.463 4.480 0.000 0.000 0.264 20 M C 2.314 178.621 176.300 0.013 0.000 1.063 20 M CA 1.387 56.694 55.300 0.013 0.000 1.119 20 M CB -1.928 30.669 32.600 -0.006 0.000 1.377 20 M HN -0.072 nan 8.290 nan 0.000 0.415 21 A N -0.335 122.487 122.820 0.004 0.000 1.898 21 A HA -0.062 4.259 4.320 0.000 0.000 0.216 21 A C 2.436 180.049 177.584 0.049 0.000 1.181 21 A CA 1.516 53.569 52.037 0.026 0.000 0.620 21 A CB -0.877 18.157 19.000 0.056 0.000 0.819 21 A HN 0.277 nan 8.150 nan 0.000 0.442 22 V N -0.046 119.886 119.914 0.030 0.000 2.343 22 V HA -0.267 3.853 4.120 0.000 0.000 0.247 22 V C 2.644 178.757 176.094 0.031 0.000 1.051 22 V CA 2.287 64.587 62.300 -0.000 0.000 1.036 22 V CB -0.799 30.999 31.823 -0.041 0.000 0.654 22 V HN 0.530 nan 8.190 nan 0.000 0.451 23 R N -0.500 120.027 120.500 0.045 0.000 2.081 23 R HA -0.114 4.226 4.340 0.000 0.000 0.235 23 R C 2.219 178.557 176.300 0.064 0.000 1.131 23 R CA 1.370 57.510 56.100 0.066 0.000 0.960 23 R CB -0.555 29.791 30.300 0.076 0.000 0.856 23 R HN 0.388 nan 8.270 nan 0.000 0.436 24 V N 0.897 120.843 119.914 0.053 0.000 2.427 24 V HA -0.231 3.890 4.120 0.000 0.000 0.248 24 V C 2.377 178.509 176.094 0.063 0.000 1.051 24 V CA 1.915 64.245 62.300 0.050 0.000 1.048 24 V CB -0.643 31.201 31.823 0.035 0.000 0.666 24 V HN 0.420 nan 8.190 nan 0.000 0.456 25 A N 0.109 122.977 122.820 0.080 0.000 1.877 25 A HA -0.129 4.191 4.320 0.000 0.000 0.216 25 A C 2.459 180.106 177.584 0.104 0.000 1.186 25 A CA 2.129 54.235 52.037 0.115 0.000 0.620 25 A CB -0.870 18.239 19.000 0.182 0.000 0.822 25 A HN 0.558 nan 8.150 nan 0.000 0.443 26 A N -0.877 121.995 122.820 0.086 0.000 1.883 26 A HA -0.139 4.182 4.320 0.000 0.000 0.217 26 A C 2.322 179.950 177.584 0.073 0.000 1.186 26 A CA 2.486 54.571 52.037 0.080 0.000 0.624 26 A CB -1.449 17.601 19.000 0.083 0.000 0.822 26 A HN 0.447 nan 8.150 nan 0.000 0.444 27 T N 0.383 114.979 114.554 0.070 0.000 2.788 27 T HA -0.065 4.286 4.350 0.000 0.000 0.268 27 T C 1.621 176.357 174.700 0.060 0.000 1.044 27 T CA 1.428 63.564 62.100 0.060 0.000 1.139 27 T CB -0.321 68.580 68.868 0.056 0.000 0.867 27 T HN 0.352 nan 8.240 nan 0.000 0.454 28 L N -0.175 121.089 121.223 0.068 0.000 2.554 28 L HA 0.236 4.577 4.340 0.000 0.000 0.226 28 L C 1.157 178.114 176.870 0.145 0.000 1.137 28 L CA 0.197 55.087 54.840 0.083 0.000 0.863 28 L CB -0.182 41.909 42.059 0.053 0.000 0.985 28 L HN 0.180 nan 8.230 nan 0.000 0.451 29 R N -1.984 118.575 120.500 0.098 0.000 3.878 29 R HA -0.169 4.172 4.340 0.000 0.000 0.330 29 R C 1.156 177.515 176.300 0.098 0.000 1.186 29 R CA 0.456 56.576 56.100 0.034 0.000 0.885 29 R CB -2.341 27.891 30.300 -0.115 0.000 1.377 29 R HN 0.100 nan 8.270 nan 0.000 0.523 30 V N -0.911 119.098 119.914 0.159 0.000 2.278 30 V HA -0.392 3.728 4.120 0.000 0.000 0.251 30 V C 2.616 178.734 176.094 0.041 0.000 1.062 30 V CA 2.437 64.792 62.300 0.092 0.000 1.038 30 V CB -0.796 31.003 31.823 -0.040 0.000 0.646 30 V HN 0.663 nan 8.190 nan 0.000 0.447 31 A N -0.002 122.878 122.820 0.100 0.000 1.917 31 A HA -0.289 4.031 4.320 0.000 0.000 0.219 31 A C 2.022 179.639 177.584 0.055 0.000 1.182 31 A CA 2.232 54.345 52.037 0.128 0.000 0.633 31 A CB -0.661 18.442 19.000 0.172 0.000 0.819 31 A HN 0.607 nan 8.150 nan 0.000 0.448 32 D N -1.190 119.196 120.400 -0.023 0.000 2.149 32 D HA -0.103 4.537 4.640 0.000 0.000 0.201 32 D C 1.681 177.920 176.300 -0.102 0.000 0.972 32 D CA 1.084 55.031 54.000 -0.088 0.000 0.835 32 D CB -0.507 40.186 40.800 -0.180 0.000 0.966 32 D HN 0.585 nan 8.370 nan 0.000 0.476 33 H N 0.582 119.638 119.070 -0.023 0.000 2.389 33 H HA 0.013 4.569 4.556 0.000 0.000 0.299 33 H C 2.446 177.822 175.328 0.081 0.000 1.081 33 H CA 0.502 56.514 56.048 -0.060 0.000 1.345 33 H CB 0.103 29.756 29.762 -0.182 0.000 1.393 33 H HN 0.211 nan 8.280 nan 0.000 0.520 34 I N 0.576 121.235 120.570 0.148 0.000 2.202 34 I HA -0.208 3.962 4.170 0.000 0.000 0.242 34 I C 2.752 178.940 176.117 0.118 0.000 1.091 34 I CA 0.940 62.309 61.300 0.115 0.000 1.368 34 I CB -0.300 37.722 38.000 0.037 0.000 1.058 34 I HN 0.132 nan 8.210 nan 0.000 0.410 35 A N 0.626 123.505 122.820 0.098 0.000 2.024 35 A HA -0.088 4.232 4.320 0.000 0.000 0.220 35 A C 2.168 179.807 177.584 0.092 0.000 1.164 35 A CA 1.657 53.745 52.037 0.085 0.000 0.643 35 A CB -0.618 18.425 19.000 0.072 0.000 0.806 35 A HN 0.444 nan 8.150 nan 0.000 0.451 36 A N -1.714 121.187 122.820 0.136 0.000 2.327 36 A HA 0.445 4.765 4.320 0.000 0.000 0.228 36 A C 1.652 179.335 177.584 0.166 0.000 1.275 36 A CA 1.002 53.140 52.037 0.169 0.000 0.875 36 A CB -1.120 18.014 19.000 0.222 0.000 0.925 36 A HN 1.817 nan 8.150 nan 0.000 0.493 37 G N -0.978 107.883 108.800 0.101 0.000 2.199 37 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 37 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 37 G C -0.023 174.819 174.900 -0.098 0.000 0.982 37 G CA 0.392 45.479 45.100 -0.023 0.000 0.632 37 G HN 0.742 nan 8.290 nan 0.000 0.529 38 H N 0.406 119.502 119.070 0.043 0.000 2.846 38 H HA 0.625 5.181 4.556 0.001 0.000 0.278 38 H C 1.429 176.773 175.328 0.027 0.000 1.117 38 H CA -0.074 55.992 56.048 0.029 0.000 1.406 38 H CB 0.664 30.441 29.762 0.025 0.000 1.445 38 H HN 0.404 nan 8.280 nan 0.000 0.469 39 R N 1.176 121.737 120.500 0.102 0.000 2.419 39 R HA 0.085 4.426 4.340 0.000 0.000 0.235 39 R C 0.271 176.670 176.300 0.166 0.000 0.899 39 R CA 0.226 56.393 56.100 0.111 0.000 1.048 39 R CB 0.599 30.942 30.300 0.071 0.000 1.182 39 R HN 0.558 nan 8.270 nan 0.000 0.544 40 T N -2.649 111.980 114.554 0.126 0.000 2.934 40 T HA 0.532 4.882 4.350 0.000 0.000 0.283 40 T C 1.346 176.122 174.700 0.127 0.000 1.005 40 T CA -0.308 61.884 62.100 0.152 0.000 1.041 40 T CB 2.157 71.068 68.868 0.071 0.000 1.042 40 T HN 0.023 nan 8.240 nan 0.000 0.505 41 A N 1.409 124.324 122.820 0.158 0.000 1.940 41 A HA 0.139 4.460 4.320 0.000 0.000 0.219 41 A C 2.578 180.147 177.584 -0.025 0.000 1.176 41 A CA 1.953 54.005 52.037 0.024 0.000 0.631 41 A CB -1.503 17.536 19.000 0.065 0.000 0.814 41 A HN 1.269 nan 8.150 nan 0.000 0.446 42 A N -0.155 122.664 122.820 -0.002 0.000 1.898 42 A HA -0.151 4.170 4.320 0.000 0.000 0.216 42 A C 1.919 179.490 177.584 -0.022 0.000 1.181 42 A CA 1.622 53.644 52.037 -0.026 0.000 0.620 42 A CB -0.490 18.500 19.000 -0.015 0.000 0.819 42 A HN 0.649 nan 8.150 nan 0.000 0.442 43 E N -0.083 120.125 120.200 0.014 0.000 2.028 43 E HA -0.138 4.212 4.350 0.000 0.000 0.191 43 E C 1.909 178.511 176.600 0.002 0.000 0.988 43 E CA 1.331 57.769 56.400 0.062 0.000 0.799 43 E CB -0.372 29.399 29.700 0.119 0.000 0.755 43 E HN 0.680 nan 8.360 nan 0.000 0.447 44 I N 1.531 122.075 120.570 -0.044 0.000 2.208 44 I HA -0.303 3.867 4.170 0.000 0.000 0.245 44 I C 2.603 178.555 176.117 -0.275 0.000 1.097 44 I CA 1.124 62.309 61.300 -0.192 0.000 1.363 44 I CB -0.438 37.457 38.000 -0.174 0.000 1.051 44 I HN 0.092 nan 8.210 nan 0.000 0.413 45 A N -0.241 122.475 122.820 -0.174 0.000 1.902 45 A HA -0.231 4.089 4.320 0.000 0.000 0.217 45 A C 2.509 180.000 177.584 -0.154 0.000 1.181 45 A CA 2.206 54.151 52.037 -0.153 0.000 0.623 45 A CB -0.779 18.151 19.000 -0.115 0.000 0.818 45 A HN 0.394 nan 8.150 nan 0.000 0.443 46 S N -0.563 115.059 115.700 -0.131 0.000 2.368 46 S HA -0.017 4.453 4.470 0.000 0.000 0.224 46 S C 2.164 176.671 174.600 -0.156 0.000 1.029 46 S CA 1.497 59.635 58.200 -0.103 0.000 0.988 46 S CB -0.426 62.745 63.200 -0.048 0.000 0.838 46 S HN 0.788 nan 8.310 nan 0.000 0.462 47 A N 0.670 123.321 122.820 -0.282 0.000 1.930 47 A HA 0.325 4.646 4.320 0.000 0.000 0.217 47 A C 2.221 179.516 177.584 -0.480 0.000 1.175 47 A CA 1.605 53.377 52.037 -0.442 0.000 0.627 47 A CB -0.870 17.621 19.000 -0.848 0.000 0.815 47 A HN 0.698 nan 8.150 nan 0.000 0.443 48 A N -2.000 120.509 122.820 -0.519 0.000 2.195 48 A HA 0.434 4.754 4.320 0.000 0.000 0.210 48 A C 1.679 179.194 177.584 -0.115 0.000 1.165 48 A CA 1.125 52.995 52.037 -0.278 0.000 0.806 48 A CB -0.676 18.178 19.000 -0.243 0.000 0.847 48 A HN 1.874 nan 8.150 nan 0.000 0.482 49 G N -1.427 107.305 108.800 -0.113 0.000 2.182 49 G HA2 0.154 4.114 3.960 0.000 0.000 0.248 49 G HA3 0.154 4.114 3.960 0.000 0.000 0.248 49 G C 0.253 175.133 174.900 -0.033 0.000 1.042 49 G CA 0.467 45.533 45.100 -0.055 0.000 0.775 49 G HN 1.511 nan 8.290 nan 0.000 0.501 50 A N -0.875 121.917 122.820 -0.046 0.000 2.288 50 A HA 0.788 5.109 4.320 0.000 0.000 0.328 50 A C 0.004 177.600 177.584 0.020 0.000 1.123 50 A CA -0.312 51.721 52.037 -0.007 0.000 0.861 50 A CB 0.806 19.790 19.000 -0.025 0.000 1.272 50 A HN 1.150 nan 8.150 nan 0.000 0.490 51 H N 0.899 119.947 119.070 -0.038 0.000 2.878 51 H HA 0.442 4.999 4.556 0.000 0.000 0.290 51 H C 1.156 176.465 175.328 -0.032 0.000 1.065 51 H CA 0.517 56.547 56.048 -0.029 0.000 1.477 51 H CB 1.017 30.766 29.762 -0.022 0.000 1.484 51 H HN 0.727 nan 8.280 nan 0.000 0.504 52 A N 4.318 126.924 122.820 -0.356 0.000 1.859 52 A HA -0.288 4.032 4.320 0.000 0.000 0.218 52 A C 2.152 179.633 177.584 -0.173 0.000 1.209 52 A CA 2.096 53.989 52.037 -0.242 0.000 0.639 52 A CB -0.573 18.288 19.000 -0.231 0.000 0.835 52 A HN 0.894 nan 8.150 nan 0.000 0.450 53 D N -0.364 119.892 120.400 -0.240 0.000 2.116 53 D HA -0.106 4.535 4.640 0.000 0.000 0.193 53 D C 2.377 178.723 176.300 0.076 0.000 0.998 53 D CA 1.722 55.704 54.000 -0.029 0.000 0.836 53 D CB -0.372 40.452 40.800 0.041 0.000 0.951 53 D HN 0.441 nan 8.370 nan 0.000 0.449 54 S N 0.952 116.778 115.700 0.209 0.000 2.348 54 S HA -0.104 4.366 4.470 0.000 0.000 0.221 54 S C 1.944 176.581 174.600 0.061 0.000 1.033 54 S CA 0.292 58.587 58.200 0.158 0.000 1.010 54 S CB -0.341 62.980 63.200 0.201 0.000 0.891 54 S HN 0.262 nan 8.310 nan 0.000 0.442 55 L N 2.056 123.295 121.223 0.026 0.000 2.042 55 L HA -0.200 4.140 4.340 0.000 0.000 0.210 55 L C 2.084 178.915 176.870 -0.065 0.000 1.076 55 L CA 2.284 57.103 54.840 -0.034 0.000 0.749 55 L CB -1.178 40.837 42.059 -0.075 0.000 0.893 55 L HN 0.274 nan 8.230 nan 0.000 0.432 56 D N -0.208 120.168 120.400 -0.040 0.000 2.123 56 D HA -0.226 4.414 4.640 0.000 0.000 0.196 56 D C 2.247 178.577 176.300 0.050 0.000 0.992 56 D CA 1.452 55.449 54.000 -0.005 0.000 0.833 56 D CB 0.081 40.915 40.800 0.056 0.000 0.954 56 D HN 0.279 nan 8.370 nan 0.000 0.455 57 R N -0.623 119.911 120.500 0.058 0.000 2.115 57 R HA -0.044 4.296 4.340 0.000 0.000 0.230 57 R C 2.252 178.607 176.300 0.091 0.000 1.111 57 R CA 0.752 56.900 56.100 0.079 0.000 0.976 57 R CB -0.306 30.032 30.300 0.063 0.000 0.870 57 R HN 0.252 nan 8.270 nan 0.000 0.445 58 L N 0.759 122.017 121.223 0.058 0.000 2.072 58 L HA -0.085 4.255 4.340 0.000 0.000 0.205 58 L C 1.859 178.809 176.870 0.133 0.000 1.079 58 L CA 1.534 56.420 54.840 0.078 0.000 0.752 58 L CB -0.152 41.930 42.059 0.039 0.000 0.906 58 L HN 0.102 nan 8.230 nan 0.000 0.436 59 L N -0.812 120.429 121.223 0.029 0.000 2.017 59 L HA -0.186 4.154 4.340 0.000 0.000 0.208 59 L C 2.776 179.782 176.870 0.228 0.000 1.073 59 L CA 1.332 56.172 54.840 0.000 0.000 0.745 59 L CB -0.575 41.096 42.059 -0.646 0.000 0.894 59 L HN 0.209 nan 8.230 nan 0.000 0.432 60 R N -0.935 119.708 120.500 0.237 0.000 2.091 60 R HA -0.241 4.099 4.340 0.000 0.000 0.238 60 R C 2.321 178.742 176.300 0.201 0.000 1.136 60 R CA 1.795 58.052 56.100 0.261 0.000 0.959 60 R CB -0.588 29.834 30.300 0.202 0.000 0.856 60 R HN 0.397 nan 8.270 nan 0.000 0.437 61 H N 0.645 119.780 119.070 0.109 0.000 2.353 61 H HA -0.026 4.531 4.556 0.000 0.000 0.300 61 H C 1.807 177.172 175.328 0.062 0.000 1.090 61 H CA 1.526 57.616 56.048 0.070 0.000 1.327 61 H CB -0.058 29.732 29.762 0.046 0.000 1.383 61 H HN 0.072 nan 8.280 nan 0.000 0.508 62 L N 0.255 121.548 121.223 0.117 0.000 2.291 62 L HA -0.074 4.266 4.340 0.000 0.000 0.214 62 L C 2.583 179.426 176.870 -0.044 0.000 1.120 62 L CA 0.885 55.718 54.840 -0.012 0.000 0.799 62 L CB -0.266 41.829 42.059 0.061 0.000 0.925 62 L HN 0.382 nan 8.230 nan 0.000 0.446 63 V N -1.760 118.241 119.914 0.144 0.000 2.453 63 V HA -0.092 4.029 4.120 0.000 0.000 0.247 63 V C 2.511 178.616 176.094 0.017 0.000 1.048 63 V CA 1.521 63.908 62.300 0.145 0.000 1.049 63 V CB -0.464 31.505 31.823 0.243 0.000 0.672 63 V HN 0.256 nan 8.190 nan 0.000 0.457 64 A N 0.309 123.110 122.820 -0.032 0.000 1.902 64 A HA -0.078 4.243 4.320 0.000 0.000 0.217 64 A C 2.351 179.854 177.584 -0.134 0.000 1.181 64 A CA 2.154 54.140 52.037 -0.085 0.000 0.623 64 A CB -0.932 17.991 19.000 -0.128 0.000 0.818 64 A HN 0.540 nan 8.150 nan 0.000 0.443 65 V N -1.042 118.739 119.914 -0.222 0.000 2.626 65 V HA 0.098 4.219 4.120 0.000 0.000 0.252 65 V C 1.908 177.926 176.094 -0.128 0.000 1.067 65 V CA 1.659 63.836 62.300 -0.205 0.000 1.081 65 V CB -0.739 30.927 31.823 -0.262 0.000 0.686 65 V HN 1.184 nan 8.190 nan 0.000 0.468 66 G N -0.993 107.734 108.800 -0.121 0.000 2.154 66 G HA2 -0.187 3.774 3.960 0.000 0.000 0.186 66 G HA3 -0.187 3.774 3.960 0.000 0.000 0.186 66 G C 0.525 175.342 174.900 -0.138 0.000 1.000 66 G CA 0.265 45.334 45.100 -0.053 0.000 0.664 66 G HN 0.397 nan 8.290 nan 0.000 0.513 67 L N -1.099 119.900 121.223 -0.374 0.000 2.408 67 L HA 0.466 4.806 4.340 0.000 0.000 0.215 67 L C 0.790 177.333 176.870 -0.546 0.000 1.081 67 L CA 0.518 54.976 54.840 -0.636 0.000 0.840 67 L CB -0.047 41.376 42.059 -1.061 0.000 1.002 67 L HN 0.144 nan 8.230 nan 0.000 0.468 68 F N -0.608 119.354 119.950 0.020 0.000 2.631 68 F HA 0.530 5.057 4.527 0.000 0.000 0.328 68 F C 0.474 176.336 175.800 0.103 0.000 1.067 68 F CA -1.468 56.584 58.000 0.085 0.000 0.969 68 F CB 1.448 40.530 39.000 0.137 0.000 1.332 68 F HN -0.294 nan 8.300 nan 0.000 0.490 69 T N -0.880 113.888 114.554 0.357 0.000 2.906 69 T HA 0.740 5.090 4.350 0.000 0.000 0.295 69 T C -1.117 173.643 174.700 0.099 0.000 1.061 69 T CA -0.918 61.290 62.100 0.180 0.000 1.000 69 T CB 2.487 71.426 68.868 0.120 0.000 1.103 69 T HN 0.773 nan 8.240 nan 0.000 0.486 70 R N 1.761 122.239 120.500 -0.037 0.000 2.533 70 R HA 0.442 4.782 4.340 0.000 0.000 0.288 70 R C -1.427 174.770 176.300 -0.171 0.000 1.039 70 R CA -0.569 55.372 56.100 -0.265 0.000 0.909 70 R CB 1.479 31.511 30.300 -0.448 0.000 1.195 70 R HN 0.987 nan 8.270 nan 0.000 0.438 71 D N 2.186 122.481 120.400 -0.175 0.000 2.340 71 D HA 0.195 4.835 4.640 0.000 0.000 0.251 71 D C 1.194 177.427 176.300 -0.112 0.000 1.080 71 D CA -0.473 53.464 54.000 -0.105 0.000 0.971 71 D CB 0.966 41.722 40.800 -0.073 0.000 1.137 71 D HN 0.536 nan 8.370 nan 0.000 0.475 72 G N -0.642 108.116 108.800 -0.071 0.000 2.537 72 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 72 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 72 G C 0.940 175.804 174.900 -0.061 0.000 1.111 72 G CA 0.470 45.534 45.100 -0.059 0.000 0.748 72 G HN 0.382 nan 8.290 nan 0.000 0.564 73 Q N -0.454 119.305 119.800 -0.068 0.000 2.280 73 Q HA 0.215 4.555 4.340 0.000 0.000 0.201 73 Q C 1.594 177.551 176.000 -0.072 0.000 0.890 73 Q CA 0.486 56.255 55.803 -0.056 0.000 0.947 73 Q CB 0.497 29.210 28.738 -0.041 0.000 1.081 73 Q HN 0.524 nan 8.270 nan 0.000 0.502 74 G N 0.283 109.007 108.800 -0.128 0.000 2.132 74 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 74 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 74 G C 0.011 174.786 174.900 -0.208 0.000 0.989 74 G CA 0.164 45.161 45.100 -0.172 0.000 0.676 74 G HN 0.212 nan 8.290 nan 0.000 0.522 75 V N 1.236 121.031 119.914 -0.198 0.000 2.385 75 V HA 0.513 4.633 4.120 0.000 0.000 0.269 75 V C 0.303 176.284 176.094 -0.189 0.000 1.043 75 V CA -0.742 61.489 62.300 -0.115 0.000 0.906 75 V CB 0.476 32.268 31.823 -0.052 0.000 0.995 75 V HN 0.257 nan 8.190 nan 0.000 0.467 76 Y N 2.835 123.119 120.300 -0.028 0.000 2.320 76 Y HA 0.700 5.251 4.550 0.001 0.000 0.324 76 Y C 0.877 176.764 175.900 -0.022 0.000 1.190 76 Y CA 0.134 58.209 58.100 -0.042 0.000 1.215 76 Y CB 1.814 40.190 38.460 -0.139 0.000 1.221 76 Y HN 0.707 nan 8.280 nan 0.000 0.486 77 G N 1.703 110.613 108.800 0.183 0.000 2.672 77 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 77 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 77 G C -1.798 173.248 174.900 0.242 0.000 1.375 77 G CA -0.844 44.349 45.100 0.154 0.000 0.890 77 G HN 0.318 nan 8.290 nan 0.000 0.476 78 L N 0.394 121.756 121.223 0.232 0.000 2.479 78 L HA 0.708 5.048 4.340 0.000 0.000 0.249 78 L C 1.422 178.418 176.870 0.211 0.000 1.178 78 L CA -0.338 54.684 54.840 0.304 0.000 0.811 78 L CB 1.292 43.491 42.059 0.233 0.000 1.187 78 L HN 0.835 nan 8.230 nan 0.000 0.480 79 T N -4.091 110.567 114.554 0.172 0.000 2.910 79 T HA 0.318 4.669 4.350 0.000 0.000 0.287 79 T C 0.753 175.533 174.700 0.133 0.000 1.050 79 T CA -0.466 61.714 62.100 0.133 0.000 1.011 79 T CB 0.980 69.919 68.868 0.118 0.000 1.195 79 T HN 0.637 nan 8.240 nan 0.000 0.540 80 E N -0.172 120.101 120.200 0.123 0.000 2.171 80 E HA -0.168 4.183 4.350 0.000 0.000 0.197 80 E C 1.326 178.025 176.600 0.166 0.000 0.997 80 E CA 1.230 57.699 56.400 0.114 0.000 0.810 80 E CB -0.151 29.592 29.700 0.072 0.000 0.738 80 E HN 0.701 nan 8.360 nan 0.000 0.467 81 F N -0.063 119.874 119.950 -0.022 0.000 2.118 81 F HA 0.042 4.569 4.527 0.000 0.000 0.293 81 F C 2.141 177.883 175.800 -0.096 0.000 1.102 81 F CA 0.680 58.644 58.000 -0.060 0.000 1.247 81 F CB -0.127 38.830 39.000 -0.072 0.000 1.017 81 F HN 0.143 nan 8.300 nan 0.000 0.475 82 G N -0.302 108.511 108.800 0.021 0.000 2.615 82 G HA2 -0.289 3.671 3.960 0.000 0.000 0.213 82 G HA3 -0.289 3.671 3.960 0.000 0.000 0.213 82 G C 1.114 176.018 174.900 0.008 0.000 1.135 82 G CA 0.680 45.703 45.100 -0.129 0.000 0.772 82 G HN 0.329 nan 8.290 nan 0.000 0.542 83 E N 0.485 120.710 120.200 0.043 0.000 2.152 83 E HA -0.052 4.298 4.350 0.000 0.000 0.192 83 E C 2.543 179.041 176.600 -0.171 0.000 0.983 83 E CA 0.710 57.129 56.400 0.031 0.000 0.818 83 E CB -0.157 29.601 29.700 0.097 0.000 0.758 83 E HN 0.542 nan 8.360 nan 0.000 0.467 84 Q N -0.442 119.157 119.800 -0.335 0.000 2.443 84 Q HA -0.096 4.244 4.340 0.000 0.000 0.213 84 Q C 1.712 177.578 176.000 -0.223 0.000 0.982 84 Q CA 0.606 56.048 55.803 -0.601 0.000 0.894 84 Q CB 0.006 28.608 28.738 -0.227 0.000 0.947 84 Q HN 0.335 nan 8.270 nan 0.000 0.480 85 L N -0.106 121.059 121.223 -0.097 0.000 2.446 85 L HA 0.025 4.365 4.340 0.000 0.000 0.219 85 L C 0.521 177.421 176.870 0.050 0.000 1.116 85 L CA 0.050 54.890 54.840 -0.000 0.000 0.844 85 L CB 0.193 42.270 42.059 0.030 0.000 0.970 85 L HN 0.043 nan 8.230 nan 0.000 0.457 86 R N 0.404 120.939 120.500 0.059 0.000 2.522 86 R HA -0.108 4.232 4.340 0.000 0.000 0.284 86 R C 0.805 177.170 176.300 0.107 0.000 1.032 86 R CA 0.147 56.301 56.100 0.089 0.000 1.049 86 R CB 0.466 30.839 30.300 0.123 0.000 0.956 86 R HN 0.037 nan 8.270 nan 0.000 0.422 87 D N 1.615 122.054 120.400 0.064 0.000 2.178 87 D HA -0.175 4.466 4.640 0.000 0.000 0.201 87 D C 1.026 177.365 176.300 0.066 0.000 0.980 87 D CA 1.387 55.420 54.000 0.056 0.000 0.842 87 D CB 0.252 41.060 40.800 0.012 0.000 0.948 87 D HN 0.638 nan 8.370 nan 0.000 0.472 88 D N -1.142 119.298 120.400 0.067 0.000 2.349 88 D HA -0.128 4.512 4.640 0.000 0.000 0.224 88 D C 0.404 176.751 176.300 0.079 0.000 1.029 88 D CA -0.095 53.937 54.000 0.053 0.000 0.879 88 D CB -0.739 40.083 40.800 0.037 0.000 0.906 88 D HN 0.374 nan 8.370 nan 0.000 0.528 89 H N 0.498 119.590 119.070 0.037 0.000 2.948 89 H HA 0.303 4.859 4.556 0.000 0.000 0.351 89 H C 1.363 176.721 175.328 0.050 0.000 1.079 89 H CA 0.772 56.852 56.048 0.053 0.000 1.407 89 H CB 1.415 31.221 29.762 0.074 0.000 1.373 89 H HN -0.027 nan 8.280 nan 0.000 0.605 90 A N 4.350 126.812 122.820 -0.596 0.000 1.933 90 A HA -0.088 4.232 4.320 0.000 0.000 0.218 90 A C 2.328 179.855 177.584 -0.095 0.000 1.175 90 A CA 1.461 53.313 52.037 -0.309 0.000 0.628 90 A CB -1.067 17.747 19.000 -0.309 0.000 0.814 90 A HN 0.831 nan 8.150 nan 0.000 0.444 91 A N -1.282 121.549 122.820 0.017 0.000 2.168 91 A HA 0.362 4.682 4.320 0.000 0.000 0.215 91 A C 1.882 179.677 177.584 0.351 0.000 1.152 91 A CA 1.232 53.434 52.037 0.275 0.000 0.716 91 A CB -1.182 18.052 19.000 0.391 0.000 0.794 91 A HN 1.864 nan 8.150 nan 0.000 0.465 92 G N -0.134 108.832 108.800 0.276 0.000 2.341 92 G HA2 -0.333 3.627 3.960 0.000 0.000 0.292 92 G HA3 -0.333 3.627 3.960 0.000 0.000 0.292 92 G C 0.751 175.876 174.900 0.376 0.000 1.021 92 G CA 1.030 46.239 45.100 0.180 0.000 0.905 92 G HN 0.618 nan 8.290 nan 0.000 0.508 93 K N -0.901 119.717 120.400 0.364 0.000 2.243 93 K HA 0.097 4.417 4.320 0.000 0.000 0.201 93 K C 2.533 179.341 176.600 0.346 0.000 1.051 93 K CA 0.538 57.043 56.287 0.363 0.000 0.970 93 K CB 0.003 32.630 32.500 0.211 0.000 0.755 93 K HN 0.366 nan 8.250 nan 0.000 0.465 94 R N 2.459 123.100 120.500 0.234 0.000 2.096 94 R HA -0.218 4.123 4.340 0.000 0.000 0.240 94 R C 2.050 178.459 176.300 0.181 0.000 1.139 94 R CA 2.239 58.442 56.100 0.171 0.000 0.952 94 R CB -0.123 30.245 30.300 0.113 0.000 0.854 94 R HN 0.196 nan 8.270 nan 0.000 0.436 95 K N -1.163 119.334 120.400 0.163 0.000 2.211 95 K HA -0.169 4.151 4.320 0.000 0.000 0.204 95 K C 1.743 178.389 176.600 0.077 0.000 1.047 95 K CA 1.676 58.003 56.287 0.067 0.000 0.935 95 K CB -0.452 32.024 32.500 -0.040 0.000 0.728 95 K HN 0.278 nan 8.250 nan 0.000 0.452 96 W N 1.569 122.946 121.300 0.128 0.000 2.425 96 W HA 0.088 4.748 4.660 0.000 0.000 0.277 96 W C 1.658 178.257 176.519 0.133 0.000 1.231 96 W CA 0.465 57.897 57.345 0.145 0.000 1.248 96 W CB -0.018 29.534 29.460 0.153 0.000 1.117 96 W HN -0.040 nan 8.180 nan 0.000 0.568 97 L N -0.680 120.731 121.223 0.314 0.000 2.554 97 L HA 0.087 4.428 4.340 0.000 0.000 0.225 97 L C 0.797 177.760 176.870 0.155 0.000 1.104 97 L CA -0.006 54.964 54.840 0.217 0.000 0.866 97 L CB -0.543 41.617 42.059 0.168 0.000 1.047 97 L HN -0.238 nan 8.230 nan 0.000 0.468 98 D N 1.223 121.701 120.400 0.131 0.000 2.434 98 D HA -0.038 4.602 4.640 0.000 0.000 0.252 98 D C 1.031 177.384 176.300 0.089 0.000 1.185 98 D CA 0.280 54.334 54.000 0.090 0.000 0.886 98 D CB 1.246 42.083 40.800 0.062 0.000 1.148 98 D HN 0.097 nan 8.370 nan 0.000 0.483 99 M N 3.211 122.858 119.600 0.079 0.000 2.629 99 M HA -0.136 4.344 4.480 0.000 0.000 0.257 99 M C 1.222 177.554 176.300 0.054 0.000 1.071 99 M CA 0.646 55.992 55.300 0.076 0.000 1.077 99 M CB 0.053 32.693 32.600 0.068 0.000 1.423 99 M HN 0.319 nan 8.290 nan 0.000 0.508 100 N N -0.261 118.464 118.700 0.041 0.000 2.405 100 N HA 0.007 4.747 4.740 0.000 0.000 0.175 100 N C 0.771 176.291 175.510 0.017 0.000 1.051 100 N CA 0.417 53.479 53.050 0.020 0.000 0.899 100 N CB 0.066 38.561 38.487 0.014 0.000 1.000 100 N HN 0.308 nan 8.380 nan 0.000 0.451 101 S N 0.230 115.949 115.700 0.033 0.000 2.593 101 S HA 0.443 4.913 4.470 0.000 0.000 0.269 101 S C 1.483 176.130 174.600 0.078 0.000 1.334 101 S CA -0.174 58.047 58.200 0.034 0.000 1.015 101 S CB 1.738 64.942 63.200 0.007 0.000 0.912 101 S HN 0.215 nan 8.310 nan 0.000 0.541 102 A N 1.885 124.778 122.820 0.122 0.000 1.917 102 A HA -0.041 4.279 4.320 0.000 0.000 0.219 102 A C 2.095 179.892 177.584 0.355 0.000 1.182 102 A CA 1.952 54.114 52.037 0.209 0.000 0.633 102 A CB -1.290 17.910 19.000 0.333 0.000 0.819 102 A HN 0.891 nan 8.150 nan 0.000 0.448 103 V N -0.562 119.570 119.914 0.363 0.000 2.788 103 V HA -0.035 4.086 4.120 0.000 0.000 0.251 103 V C 2.632 178.943 176.094 0.362 0.000 1.068 103 V CA 1.443 64.006 62.300 0.439 0.000 1.090 103 V CB -0.888 31.198 31.823 0.439 0.000 0.710 103 V HN 0.617 nan 8.190 nan 0.000 0.467 104 G N -0.195 108.757 108.800 0.252 0.000 2.448 104 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 104 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 104 G C 1.701 176.712 174.900 0.185 0.000 1.135 104 G CA 0.618 45.849 45.100 0.217 0.000 0.784 104 G HN 0.438 nan 8.290 nan 0.000 0.543 105 R N 0.167 120.759 120.500 0.154 0.000 2.066 105 R HA 0.082 4.422 4.340 0.000 0.000 0.224 105 R C 2.681 179.061 176.300 0.133 0.000 1.122 105 R CA 1.245 57.402 56.100 0.095 0.000 0.974 105 R CB -0.680 29.594 30.300 -0.043 0.000 0.871 105 R HN 0.219 nan 8.270 nan 0.000 0.435 106 G N 0.843 109.731 108.800 0.147 0.000 2.440 106 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 106 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 106 G C 0.806 175.659 174.900 -0.079 0.000 1.154 106 G CA 1.115 46.160 45.100 -0.091 0.000 0.767 106 G HN 0.348 nan 8.290 nan 0.000 0.552 107 D N 0.358 120.899 120.400 0.235 0.000 2.182 107 D HA -0.068 4.573 4.640 0.000 0.000 0.201 107 D C 2.499 178.966 176.300 0.278 0.000 0.986 107 D CA 0.360 54.565 54.000 0.342 0.000 0.847 107 D CB -0.200 40.855 40.800 0.425 0.000 0.942 107 D HN 0.304 nan 8.370 nan 0.000 0.467 108 L N -0.212 121.127 121.223 0.194 0.000 2.353 108 L HA -0.032 4.308 4.340 0.000 0.000 0.220 108 L C 2.289 179.180 176.870 0.034 0.000 1.133 108 L CA 0.839 55.758 54.840 0.133 0.000 0.798 108 L CB -0.570 41.559 42.059 0.118 0.000 0.922 108 L HN 0.097 nan 8.230 nan 0.000 0.445 109 G N -0.792 107.992 108.800 -0.026 0.000 2.625 109 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 109 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 109 G C 1.352 176.189 174.900 -0.106 0.000 1.132 109 G CA -0.034 44.967 45.100 -0.164 0.000 0.782 109 G HN 0.284 nan 8.290 nan 0.000 0.538 110 F N 0.900 120.849 119.950 -0.002 0.000 2.365 110 F HA -0.099 4.429 4.527 0.001 0.000 0.300 110 F C 2.678 178.470 175.800 -0.013 0.000 1.090 110 F CA 0.802 58.809 58.000 0.012 0.000 1.408 110 F CB 0.198 39.219 39.000 0.035 0.000 1.060 110 F HN 0.112 nan 8.300 nan 0.000 0.534 111 V N -2.904 117.090 119.914 0.133 0.000 3.026 111 V HA -0.131 3.990 4.120 0.000 0.000 0.265 111 V C 1.128 177.238 176.094 0.026 0.000 1.121 111 V CA 1.427 63.760 62.300 0.055 0.000 1.142 111 V CB -0.490 31.328 31.823 -0.008 0.000 0.730 111 V HN 0.188 nan 8.190 nan 0.000 0.503 112 E N -0.282 119.928 120.200 0.017 0.000 2.499 112 E HA 0.312 4.662 4.350 0.000 0.000 0.199 112 E C 1.656 178.300 176.600 0.073 0.000 1.016 112 E CA -0.192 56.215 56.400 0.012 0.000 0.933 112 E CB 0.635 30.302 29.700 -0.055 0.000 1.050 112 E HN 0.570 nan 8.360 nan 0.000 0.462 113 L N 0.849 122.139 121.223 0.112 0.000 2.051 113 L HA -0.314 4.027 4.340 0.000 0.000 0.214 113 L C 2.170 179.096 176.870 0.092 0.000 1.076 113 L CA 1.744 56.667 54.840 0.138 0.000 0.758 113 L CB -0.264 41.917 42.059 0.205 0.000 0.890 113 L HN 0.157 nan 8.230 nan 0.000 0.433 114 A N -0.730 122.138 122.820 0.079 0.000 1.903 114 A HA -0.373 3.947 4.320 0.000 0.000 0.219 114 A C 2.005 179.625 177.584 0.061 0.000 1.191 114 A CA 2.257 54.330 52.037 0.059 0.000 0.638 114 A CB -1.070 17.961 19.000 0.051 0.000 0.823 114 A HN 0.723 nan 8.150 nan 0.000 0.451 115 H N -0.106 118.966 119.070 0.003 0.000 2.387 115 H HA -0.075 4.481 4.556 0.000 0.000 0.299 115 H C 2.227 177.559 175.328 0.007 0.000 1.099 115 H CA 2.025 58.072 56.048 -0.002 0.000 1.315 115 H CB -0.196 29.557 29.762 -0.016 0.000 1.380 115 H HN 0.392 nan 8.280 nan 0.000 0.513 116 S N -0.166 115.487 115.700 -0.079 0.000 2.355 116 S HA -0.063 4.407 4.470 0.000 0.000 0.222 116 S C 2.051 176.596 174.600 -0.091 0.000 1.031 116 S CA 1.080 59.215 58.200 -0.109 0.000 0.993 116 S CB -0.071 63.127 63.200 -0.002 0.000 0.859 116 S HN 0.377 nan 8.310 nan 0.000 0.453 117 I N 1.410 121.958 120.570 -0.036 0.000 2.493 117 I HA -0.032 4.139 4.170 0.000 0.000 0.254 117 I C 2.326 178.418 176.117 -0.041 0.000 1.160 117 I CA 1.154 62.443 61.300 -0.019 0.000 1.445 117 I CB -0.984 37.021 38.000 0.009 0.000 1.086 117 I HN 0.242 nan 8.210 nan 0.000 0.433 118 R N 0.637 121.093 120.500 -0.074 0.000 2.100 118 R HA -0.082 4.258 4.340 0.000 0.000 0.220 118 R C 2.106 178.343 176.300 -0.105 0.000 1.091 118 R CA 1.777 57.834 56.100 -0.072 0.000 0.986 118 R CB 0.154 30.422 30.300 -0.053 0.000 0.888 118 R HN 0.470 nan 8.270 nan 0.000 0.444 119 T N -5.170 109.262 114.554 -0.203 0.000 2.959 119 T HA 0.244 4.594 4.350 0.000 0.000 0.254 119 T C 1.183 175.811 174.700 -0.120 0.000 1.003 119 T CA 0.511 62.503 62.100 -0.180 0.000 0.950 119 T CB 1.120 69.812 68.868 -0.294 0.000 1.090 119 T HN 0.323 nan 8.240 nan 0.000 0.503 120 G N 1.264 109.996 108.800 -0.114 0.000 2.179 120 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 120 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 120 G C -0.051 174.832 174.900 -0.027 0.000 0.977 120 G CA 0.085 45.159 45.100 -0.044 0.000 0.641 120 G HN 0.656 nan 8.290 nan 0.000 0.533 121 Q N 0.770 120.522 119.800 -0.080 0.000 2.227 121 Q HA 0.450 4.790 4.340 0.000 0.000 0.245 121 Q C -2.117 173.910 176.000 0.046 0.000 0.926 121 Q CA -1.860 53.948 55.803 0.009 0.000 0.895 121 Q CB 1.561 30.339 28.738 0.068 0.000 1.230 121 Q HN 0.315 nan 8.270 nan 0.000 0.450 122 P HA -0.011 nan 4.420 nan 0.000 0.268 122 P C -0.567 176.809 177.300 0.125 0.000 1.208 122 P CA 0.286 63.425 63.100 0.065 0.000 0.777 122 P CB 0.737 32.465 31.700 0.046 0.000 0.875 123 A N 2.127 124.978 122.820 0.052 0.000 2.063 123 A HA -0.083 4.237 4.320 0.000 0.000 0.211 123 A C 2.099 179.660 177.584 -0.038 0.000 1.177 123 A CA 0.324 52.388 52.037 0.045 0.000 0.759 123 A CB -1.438 17.555 19.000 -0.012 0.000 0.857 123 A HN 0.568 nan 8.150 nan 0.000 0.468 124 Y N 1.820 122.001 120.300 -0.197 0.000 2.069 124 Y HA -0.232 4.319 4.550 0.000 0.000 0.278 124 Y C -0.765 175.093 175.900 -0.070 0.000 1.175 124 Y CA 3.058 61.050 58.100 -0.178 0.000 1.134 124 Y CB -1.136 37.142 38.460 -0.304 0.000 0.965 124 Y HN 0.286 nan 8.280 nan 0.000 0.498 125 P HA -0.210 nan 4.420 nan 0.000 0.215 125 P C 1.891 179.126 177.300 -0.108 0.000 1.153 125 P CA 2.254 65.381 63.100 0.046 0.000 0.853 125 P CB -0.103 31.642 31.700 0.074 0.000 0.788 126 V N -0.042 119.773 119.914 -0.166 0.000 2.332 126 V HA -0.264 3.857 4.120 0.000 0.000 0.248 126 V C 2.645 178.567 176.094 -0.287 0.000 1.055 126 V CA 2.092 64.242 62.300 -0.249 0.000 1.038 126 V CB -1.006 30.638 31.823 -0.299 0.000 0.651 126 V HN 0.104 nan 8.190 nan 0.000 0.450 127 R N -1.046 119.212 120.500 -0.403 0.000 2.066 127 R HA -0.064 4.277 4.340 0.000 0.000 0.224 127 R C 1.990 177.834 176.300 -0.759 0.000 1.122 127 R CA 1.381 57.093 56.100 -0.647 0.000 0.974 127 R CB -0.091 29.645 30.300 -0.939 0.000 0.871 127 R HN 0.565 nan 8.270 nan 0.000 0.435 128 Y N -0.804 119.258 120.300 -0.395 0.000 2.458 128 Y HA 0.327 4.877 4.550 0.000 0.000 0.256 128 Y C 1.216 177.009 175.900 -0.179 0.000 1.159 128 Y CA 0.141 58.039 58.100 -0.336 0.000 1.261 128 Y CB 1.174 39.305 38.460 -0.549 0.000 1.119 128 Y HN 0.379 nan 8.280 nan 0.000 0.524 129 G N 1.022 109.791 108.800 -0.053 0.000 2.168 129 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 129 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 129 G C 0.231 175.153 174.900 0.037 0.000 0.997 129 G CA 0.955 46.045 45.100 -0.017 0.000 0.708 129 G HN 0.486 nan 8.290 nan 0.000 0.520 130 T N -1.489 113.119 114.554 0.091 0.000 2.775 130 T HA 0.628 4.978 4.350 0.000 0.000 0.320 130 T C 0.340 175.171 174.700 0.219 0.000 1.597 130 T CA 0.884 63.059 62.100 0.125 0.000 1.022 130 T CB 0.877 69.806 68.868 0.101 0.000 1.485 130 T HN 1.500 nan 8.240 nan 0.000 0.494 131 S N 1.680 117.486 115.700 0.177 0.000 2.600 131 S HA 0.390 4.860 4.470 0.000 0.000 0.265 131 S C 1.138 175.771 174.600 0.055 0.000 1.325 131 S CA -0.508 57.790 58.200 0.163 0.000 1.002 131 S CB 0.325 63.620 63.200 0.159 0.000 0.921 131 S HN 0.654 nan 8.310 nan 0.000 0.554 132 F N 0.661 120.309 119.950 -0.502 0.000 2.069 132 F HA -0.033 4.495 4.527 0.000 0.000 0.298 132 F C 1.809 177.324 175.800 -0.475 0.000 1.113 132 F CA 1.307 58.707 58.000 -1.001 0.000 1.214 132 F CB -0.616 37.531 39.000 -1.421 0.000 0.978 132 F HN 0.746 nan 8.300 nan 0.000 0.474 133 W N 0.454 121.727 121.300 -0.044 0.000 2.363 133 W HA -0.133 4.527 4.660 0.000 0.000 0.296 133 W C 2.481 178.940 176.519 -0.101 0.000 1.212 133 W CA 0.899 58.191 57.345 -0.089 0.000 1.260 133 W CB -0.549 28.968 29.460 0.096 0.000 1.131 133 W HN 0.048 nan 8.180 nan 0.000 0.530 134 E N 0.348 120.655 120.200 0.178 0.000 2.077 134 E HA -0.239 4.111 4.350 0.000 0.000 0.193 134 E C 1.675 178.286 176.600 0.019 0.000 0.989 134 E CA 1.575 58.038 56.400 0.105 0.000 0.800 134 E CB -0.209 29.557 29.700 0.109 0.000 0.746 134 E HN 0.077 nan 8.360 nan 0.000 0.452 135 D N 0.185 120.558 120.400 -0.044 0.000 2.104 135 D HA -0.146 4.494 4.640 0.000 0.000 0.194 135 D C 1.892 178.093 176.300 -0.165 0.000 0.994 135 D CA 0.930 54.868 54.000 -0.103 0.000 0.830 135 D CB -0.018 40.708 40.800 -0.124 0.000 0.959 135 D HN 0.125 nan 8.370 nan 0.000 0.452 136 L N -0.391 120.679 121.223 -0.256 0.000 2.072 136 L HA 0.018 4.358 4.340 0.000 0.000 0.205 136 L C 2.543 179.374 176.870 -0.065 0.000 1.079 136 L CA 1.131 55.851 54.840 -0.200 0.000 0.752 136 L CB -0.777 41.135 42.059 -0.245 0.000 0.906 136 L HN 0.093 nan 8.230 nan 0.000 0.436 137 G N -0.355 108.437 108.800 -0.015 0.000 2.479 137 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 137 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 137 G C 1.538 176.434 174.900 -0.007 0.000 1.115 137 G CA 1.127 46.230 45.100 0.005 0.000 0.757 137 G HN 0.511 nan 8.290 nan 0.000 0.560 138 S N -1.655 114.034 115.700 -0.018 0.000 2.578 138 S HA 0.216 4.686 4.470 0.000 0.000 0.231 138 S C 0.008 174.592 174.600 -0.027 0.000 0.994 138 S CA -0.087 58.103 58.200 -0.016 0.000 0.956 138 S CB 0.620 63.814 63.200 -0.009 0.000 0.870 138 S HN 0.079 nan 8.310 nan 0.000 0.494 139 D N 1.419 121.796 120.400 -0.039 0.000 2.364 139 D HA 0.376 5.016 4.640 0.000 0.000 0.251 139 D C -2.430 173.848 176.300 -0.036 0.000 1.282 139 D CA -1.879 52.097 54.000 -0.041 0.000 0.927 139 D CB 1.874 42.637 40.800 -0.061 0.000 1.267 139 D HN -0.068 nan 8.370 nan 0.000 0.531 140 P HA -0.165 nan 4.420 nan 0.000 0.216 140 P C 1.657 178.950 177.300 -0.011 0.000 1.150 140 P CA 0.662 63.754 63.100 -0.014 0.000 0.843 140 P CB 0.584 32.276 31.700 -0.012 0.000 0.787 141 V N -0.363 119.541 119.914 -0.016 0.000 2.261 141 V HA -0.220 3.900 4.120 0.000 0.000 0.246 141 V C 2.424 178.510 176.094 -0.013 0.000 1.047 141 V CA 1.518 63.809 62.300 -0.014 0.000 1.015 141 V CB -1.228 30.585 31.823 -0.017 0.000 0.642 141 V HN 0.119 nan 8.190 nan 0.000 0.446 142 L N -0.065 121.141 121.223 -0.029 0.000 2.042 142 L HA -0.223 4.118 4.340 0.000 0.000 0.210 142 L C 2.664 179.528 176.870 -0.009 0.000 1.076 142 L CA 2.320 57.136 54.840 -0.040 0.000 0.749 142 L CB -0.420 41.582 42.059 -0.094 0.000 0.893 142 L HN 0.477 nan 8.230 nan 0.000 0.432 143 S N -0.843 114.852 115.700 -0.009 0.000 2.399 143 S HA -0.142 4.328 4.470 0.000 0.000 0.231 143 S C 2.006 176.669 174.600 0.105 0.000 1.022 143 S CA 1.152 59.384 58.200 0.053 0.000 0.983 143 S CB -0.033 63.184 63.200 0.029 0.000 0.803 143 S HN 0.573 nan 8.310 nan 0.000 0.480 144 A N 1.230 124.078 122.820 0.047 0.000 1.898 144 A HA -0.042 4.278 4.320 0.000 0.000 0.216 144 A C 2.419 180.018 177.584 0.024 0.000 1.181 144 A CA 2.055 54.109 52.037 0.027 0.000 0.620 144 A CB -1.236 17.765 19.000 0.001 0.000 0.819 144 A HN 0.774 nan 8.150 nan 0.000 0.442 145 S N -0.989 114.727 115.700 0.028 0.000 2.370 145 S HA -0.208 4.262 4.470 0.000 0.000 0.226 145 S C 1.856 176.467 174.600 0.019 0.000 1.033 145 S CA 1.565 59.766 58.200 0.002 0.000 1.011 145 S CB -0.765 62.438 63.200 0.005 0.000 0.852 145 S HN 0.500 nan 8.310 nan 0.000 0.457 146 F N 3.410 123.341 119.950 -0.031 0.000 2.095 146 F HA -0.072 4.455 4.527 0.001 0.000 0.298 146 F C 1.859 177.672 175.800 0.021 0.000 1.104 146 F CA 1.882 59.894 58.000 0.021 0.000 1.232 146 F CB -0.686 38.388 39.000 0.124 0.000 0.987 146 F HN 0.150 nan 8.300 nan 0.000 0.475 147 D N -0.545 119.847 120.400 -0.015 0.000 2.123 147 D HA -0.166 4.474 4.640 0.000 0.000 0.196 147 D C 2.272 178.483 176.300 -0.148 0.000 0.992 147 D CA 2.045 55.986 54.000 -0.097 0.000 0.833 147 D CB -0.838 39.953 40.800 -0.014 0.000 0.954 147 D HN 0.293 nan 8.370 nan 0.000 0.455 148 T N 1.424 115.905 114.554 -0.122 0.000 2.746 148 T HA -0.081 4.269 4.350 0.000 0.000 0.267 148 T C 2.275 176.885 174.700 -0.150 0.000 1.039 148 T CA 0.582 62.613 62.100 -0.115 0.000 1.142 148 T CB -0.289 68.515 68.868 -0.106 0.000 0.866 148 T HN 0.127 nan 8.240 nan 0.000 0.444 149 L N 0.204 121.246 121.223 -0.303 0.000 2.017 149 L HA -0.079 4.261 4.340 0.000 0.000 0.208 149 L C 2.753 179.486 176.870 -0.228 0.000 1.073 149 L CA 0.952 55.483 54.840 -0.515 0.000 0.745 149 L CB -0.526 40.964 42.059 -0.949 0.000 0.894 149 L HN 0.242 nan 8.230 nan 0.000 0.432 150 M N -0.891 118.520 119.600 -0.316 0.000 2.213 150 M HA -0.167 4.313 4.480 0.000 0.000 0.263 150 M C 2.564 178.951 176.300 0.145 0.000 1.062 150 M CA 1.360 56.621 55.300 -0.065 0.000 1.105 150 M CB -1.297 31.143 32.600 -0.266 0.000 1.385 150 M HN 0.190 nan 8.290 nan 0.000 0.417 151 S N -0.677 115.024 115.700 0.002 0.000 2.368 151 S HA -0.196 4.274 4.470 0.000 0.000 0.224 151 S C 1.973 176.617 174.600 0.073 0.000 1.029 151 S CA 1.502 59.698 58.200 -0.006 0.000 0.988 151 S CB -0.304 62.875 63.200 -0.035 0.000 0.838 151 S HN 0.582 nan 8.310 nan 0.000 0.462 152 H N 1.114 120.216 119.070 0.054 0.000 2.423 152 H HA -0.051 4.505 4.556 0.000 0.000 0.297 152 H C 1.992 177.443 175.328 0.206 0.000 1.075 152 H CA 2.157 58.291 56.048 0.143 0.000 1.342 152 H CB -0.725 29.182 29.762 0.242 0.000 1.395 152 H HN 0.720 nan 8.280 nan 0.000 0.530 153 H N 0.152 119.288 119.070 0.110 0.000 2.524 153 H HA -0.032 4.524 4.556 0.000 0.000 0.282 153 H C 1.756 177.041 175.328 -0.071 0.000 1.016 153 H CA 1.015 57.064 56.048 0.002 0.000 1.270 153 H CB -0.257 29.608 29.762 0.171 0.000 1.394 153 H HN 0.417 nan 8.280 nan 0.000 0.568 154 L N 0.707 121.578 121.223 -0.587 0.000 2.072 154 L HA -0.100 4.240 4.340 0.000 0.000 0.205 154 L C 2.635 179.358 176.870 -0.245 0.000 1.079 154 L CA 1.262 55.697 54.840 -0.674 0.000 0.752 154 L CB -0.212 41.524 42.059 -0.539 0.000 0.906 154 L HN 0.281 nan 8.230 nan 0.000 0.436 155 E N 0.339 120.460 120.200 -0.132 0.000 2.106 155 E HA -0.192 4.158 4.350 0.000 0.000 0.192 155 E C 2.306 178.857 176.600 -0.081 0.000 0.984 155 E CA 0.999 57.374 56.400 -0.042 0.000 0.806 155 E CB -0.157 29.578 29.700 0.058 0.000 0.750 155 E HN 0.462 nan 8.360 nan 0.000 0.458 156 L N 1.221 122.341 121.223 -0.171 0.000 2.027 156 L HA -0.164 4.176 4.340 0.000 0.000 0.206 156 L C 1.802 178.387 176.870 -0.474 0.000 1.074 156 L CA 1.106 55.782 54.840 -0.274 0.000 0.745 156 L CB -0.215 41.636 42.059 -0.346 0.000 0.898 156 L HN 0.070 nan 8.230 nan 0.000 0.433 157 D N -1.825 118.346 120.400 -0.382 0.000 2.380 157 D HA -0.038 4.602 4.640 0.000 0.000 0.212 157 D C 1.162 177.382 176.300 -0.132 0.000 1.021 157 D CA 0.693 54.427 54.000 -0.443 0.000 0.884 157 D CB 0.248 40.940 40.800 -0.180 0.000 1.001 157 D HN 0.264 nan 8.370 nan 0.000 0.506 158 Y N 1.666 121.829 120.300 -0.227 0.000 2.583 158 Y HA 0.150 4.700 4.550 0.000 0.000 0.294 158 Y C 0.511 176.371 175.900 -0.066 0.000 1.170 158 Y CA -0.728 57.303 58.100 -0.115 0.000 1.265 158 Y CB -0.783 37.596 38.460 -0.135 0.000 1.119 158 Y HN -0.242 nan 8.280 nan 0.000 0.522 159 T N -1.086 113.499 114.554 0.052 0.000 2.908 159 T HA 0.297 4.648 4.350 0.000 0.000 0.301 159 T C 1.415 176.154 174.700 0.065 0.000 1.019 159 T CA 0.414 62.542 62.100 0.047 0.000 1.152 159 T CB 0.679 69.565 68.868 0.031 0.000 0.966 159 T HN 0.691 nan 8.240 nan 0.000 0.540 160 G N 2.584 111.426 108.800 0.070 0.000 2.283 160 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 160 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 160 G C 0.510 175.483 174.900 0.122 0.000 1.029 160 G CA 0.314 45.465 45.100 0.086 0.000 0.840 160 G HN 0.945 nan 8.290 nan 0.000 0.505 161 I N -0.736 119.917 120.570 0.139 0.000 3.001 161 I HA 0.183 4.353 4.170 0.000 0.000 0.268 161 I C 2.532 178.847 176.117 0.330 0.000 1.267 161 I CA 1.454 62.878 61.300 0.206 0.000 1.472 161 I CB -0.084 38.047 38.000 0.217 0.000 1.089 161 I HN 0.356 nan 8.210 nan 0.000 0.468 162 A N 0.699 123.656 122.820 0.228 0.000 1.898 162 A HA -0.084 4.237 4.320 0.000 0.000 0.216 162 A C 2.378 180.262 177.584 0.499 0.000 1.181 162 A CA 1.596 53.814 52.037 0.302 0.000 0.620 162 A CB -0.702 18.422 19.000 0.206 0.000 0.819 162 A HN 0.518 nan 8.150 nan 0.000 0.442 163 A N -0.791 122.215 122.820 0.310 0.000 2.081 163 A HA 0.074 4.394 4.320 0.000 0.000 0.214 163 A C 1.800 179.502 177.584 0.198 0.000 1.158 163 A CA 0.826 53.009 52.037 0.243 0.000 0.724 163 A CB -0.139 18.945 19.000 0.140 0.000 0.826 163 A HN 0.308 nan 8.150 nan 0.000 0.463 164 K N -1.438 119.087 120.400 0.208 0.000 2.442 164 K HA -0.021 4.299 4.320 0.000 0.000 0.198 164 K C -0.339 176.312 176.600 0.085 0.000 1.042 164 K CA 0.597 56.970 56.287 0.143 0.000 0.958 164 K CB -0.327 32.258 32.500 0.142 0.000 0.766 164 K HN 0.606 nan 8.250 nan 0.000 0.474 165 Y N -0.297 119.957 120.300 -0.076 0.000 2.588 165 Y HA 0.177 4.728 4.550 0.000 0.000 0.343 165 Y C -1.268 174.436 175.900 -0.327 0.000 1.065 165 Y CA -1.814 56.047 58.100 -0.398 0.000 1.038 165 Y CB 1.850 39.824 38.460 -0.810 0.000 1.297 165 Y HN -0.186 nan 8.280 nan 0.000 0.467 166 D N 3.378 123.153 120.400 -1.041 0.000 2.619 166 D HA 0.106 4.746 4.640 0.000 0.000 0.224 166 D C -0.021 176.008 176.300 -0.452 0.000 1.133 166 D CA 0.055 53.718 54.000 -0.562 0.000 1.017 166 D CB -0.190 40.315 40.800 -0.493 0.000 1.077 166 D HN 0.580 nan 8.370 nan 0.000 0.503 167 W N 2.539 123.767 121.300 -0.121 0.000 2.354 167 W HA -0.123 4.537 4.660 0.000 0.000 0.315 167 W C 2.534 178.938 176.519 -0.190 0.000 1.206 167 W CA 1.016 58.286 57.345 -0.125 0.000 1.290 167 W CB -0.616 28.610 29.460 -0.389 0.000 1.152 167 W HN 0.407 nan 8.180 nan 0.000 0.489 168 A N 0.936 123.741 122.820 -0.026 0.000 1.954 168 A HA -0.312 4.009 4.320 0.000 0.000 0.222 168 A C 2.042 179.666 177.584 0.067 0.000 1.199 168 A CA 3.072 55.168 52.037 0.099 0.000 0.657 168 A CB -1.503 17.658 19.000 0.268 0.000 0.823 168 A HN 0.309 nan 8.150 nan 0.000 0.463 169 A N -0.976 121.855 122.820 0.019 0.000 2.131 169 A HA 0.042 4.362 4.320 0.000 0.000 0.220 169 A C 2.047 179.644 177.584 0.022 0.000 1.158 169 A CA 1.415 53.451 52.037 -0.001 0.000 0.665 169 A CB -0.535 18.427 19.000 -0.063 0.000 0.795 169 A HN 0.533 nan 8.150 nan 0.000 0.460 170 L N -2.003 119.251 121.223 0.051 0.000 2.179 170 L HA 0.082 4.422 4.340 0.000 0.000 0.208 170 L C 2.313 179.225 176.870 0.071 0.000 1.096 170 L CA 0.805 55.688 54.840 0.072 0.000 0.779 170 L CB -0.481 41.650 42.059 0.120 0.000 0.922 170 L HN 0.585 nan 8.230 nan 0.000 0.443 171 G N -0.518 108.326 108.800 0.073 0.000 4.655 171 G HA2 -0.394 3.567 3.960 0.000 0.000 0.220 171 G HA3 -0.394 3.567 3.960 0.000 0.000 0.220 171 G C 0.191 175.162 174.900 0.117 0.000 1.403 171 G CA 0.532 45.681 45.100 0.082 0.000 0.931 171 G HN 0.478 nan 8.290 nan 0.000 0.654 172 H N 0.082 119.144 119.070 -0.013 0.000 2.840 172 H HA 0.591 5.147 4.556 0.000 0.000 0.340 172 H C -0.305 174.969 175.328 -0.090 0.000 1.004 172 H CA 0.017 56.034 56.048 -0.050 0.000 1.288 172 H CB 1.737 31.464 29.762 -0.058 0.000 1.607 172 H HN 0.827 nan 8.280 nan 0.000 0.522 173 V N 3.132 122.761 119.914 -0.475 0.000 2.513 173 V HA 0.610 4.730 4.120 0.000 0.000 0.299 173 V C -0.450 175.316 176.094 -0.547 0.000 1.035 173 V CA -0.965 61.101 62.300 -0.390 0.000 0.889 173 V CB 1.551 33.304 31.823 -0.115 0.000 0.988 173 V HN 0.496 nan 8.190 nan 0.000 0.440 174 V N 3.234 122.826 119.914 -0.537 0.000 2.350 174 V HA 0.339 4.459 4.120 0.000 0.000 0.276 174 V C -0.174 175.823 176.094 -0.161 0.000 1.028 174 V CA -0.042 62.037 62.300 -0.369 0.000 0.860 174 V CB 1.236 32.802 31.823 -0.428 0.000 0.990 174 V HN 1.011 nan 8.190 nan 0.000 0.453 175 D N 4.707 125.059 120.400 -0.080 0.000 2.441 175 D HA 0.191 4.831 4.640 0.000 0.000 0.221 175 D C -0.143 176.189 176.300 0.052 0.000 1.156 175 D CA -0.091 53.906 54.000 -0.006 0.000 0.896 175 D CB 1.247 42.039 40.800 -0.014 0.000 1.028 175 D HN 0.274 nan 8.370 nan 0.000 0.509 176 V N 3.523 123.493 119.914 0.094 0.000 2.446 176 V HA 0.368 4.488 4.120 0.000 0.000 0.276 176 V C 1.592 177.797 176.094 0.184 0.000 1.030 176 V CA 0.340 62.729 62.300 0.149 0.000 1.033 176 V CB 0.654 32.560 31.823 0.137 0.000 0.993 176 V HN 0.843 nan 8.190 nan 0.000 0.477 177 G N 4.315 113.241 108.800 0.211 0.000 2.198 177 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 177 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 177 G C 0.833 175.798 174.900 0.108 0.000 1.042 177 G CA 0.090 45.309 45.100 0.198 0.000 0.791 177 G HN 1.350 nan 8.290 nan 0.000 0.502 178 G N -0.177 108.664 108.800 0.068 0.000 2.916 178 G HA2 0.480 4.440 3.960 0.000 0.000 0.205 178 G HA3 0.480 4.440 3.960 0.000 0.000 0.205 178 G C 1.748 176.659 174.900 0.018 0.000 1.163 178 G CA 1.349 46.474 45.100 0.041 0.000 0.821 178 G HN 2.026 nan 8.290 nan 0.000 0.515 179 G N 0.382 109.196 108.800 0.022 0.000 2.594 179 G HA2 -0.306 3.655 3.960 0.000 0.000 0.297 179 G HA3 -0.306 3.655 3.960 0.000 0.000 0.297 179 G C 1.376 176.252 174.900 -0.039 0.000 1.273 179 G CA 1.200 46.304 45.100 0.007 0.000 0.974 179 G HN 1.346 nan 8.290 nan 0.000 0.552 180 S N 0.498 116.156 115.700 -0.070 0.000 2.803 180 S HA 0.418 4.889 4.470 0.000 0.000 0.228 180 S C 1.933 176.396 174.600 -0.228 0.000 0.953 180 S CA 0.988 59.106 58.200 -0.136 0.000 0.983 180 S CB -0.149 62.979 63.200 -0.121 0.000 0.784 180 S HN 2.751 nan 8.310 nan 0.000 0.498 181 G N 0.418 109.124 108.800 -0.156 0.000 2.153 181 G HA2 -0.262 3.699 3.960 0.000 0.000 0.252 181 G HA3 -0.262 3.699 3.960 0.000 0.000 0.252 181 G C 0.923 175.790 174.900 -0.055 0.000 0.994 181 G CA 0.176 45.208 45.100 -0.113 0.000 0.698 181 G HN 0.901 nan 8.290 nan 0.000 0.521 182 G N 0.033 108.777 108.800 -0.093 0.000 2.440 182 G HA2 0.034 3.994 3.960 0.000 0.000 0.218 182 G HA3 0.034 3.994 3.960 0.000 0.000 0.218 182 G C 1.702 176.549 174.900 -0.088 0.000 1.154 182 G CA 1.663 46.711 45.100 -0.087 0.000 0.767 182 G HN 0.955 nan 8.290 nan 0.000 0.552 183 L N 0.308 121.458 121.223 -0.122 0.000 2.023 183 L HA 0.192 4.532 4.340 0.000 0.000 0.205 183 L C 2.590 179.369 176.870 -0.153 0.000 1.073 183 L CA 1.296 56.037 54.840 -0.166 0.000 0.745 183 L CB -0.649 41.293 42.059 -0.195 0.000 0.900 183 L HN 0.195 nan 8.230 nan 0.000 0.435 184 L N -1.059 120.111 121.223 -0.087 0.000 2.043 184 L HA -0.273 4.067 4.340 0.000 0.000 0.212 184 L C 2.668 179.510 176.870 -0.047 0.000 1.075 184 L CA 1.933 56.718 54.840 -0.092 0.000 0.752 184 L CB -0.414 41.663 42.059 0.030 0.000 0.891 184 L HN 0.536 nan 8.230 nan 0.000 0.432 185 S N -0.760 115.006 115.700 0.110 0.000 2.400 185 S HA -0.178 4.292 4.470 0.000 0.000 0.232 185 S C 1.960 176.561 174.600 0.002 0.000 1.025 185 S CA 1.275 59.552 58.200 0.128 0.000 0.993 185 S CB -0.079 63.234 63.200 0.189 0.000 0.808 185 S HN 0.579 nan 8.310 nan 0.000 0.478 186 A N 0.678 123.468 122.820 -0.050 0.000 1.970 186 A HA 0.189 4.509 4.320 0.000 0.000 0.216 186 A C 2.014 179.541 177.584 -0.095 0.000 1.170 186 A CA 0.891 52.889 52.037 -0.065 0.000 0.645 186 A CB -0.546 18.408 19.000 -0.078 0.000 0.816 186 A HN 0.498 nan 8.150 nan 0.000 0.447 187 L N -0.150 120.952 121.223 -0.203 0.000 2.027 187 L HA -0.053 4.287 4.340 0.000 0.000 0.206 187 L C 2.418 179.238 176.870 -0.082 0.000 1.074 187 L CA 1.469 56.132 54.840 -0.295 0.000 0.745 187 L CB -0.823 40.864 42.059 -0.620 0.000 0.898 187 L HN 0.359 nan 8.230 nan 0.000 0.433 188 L N -1.618 119.546 121.223 -0.098 0.000 2.201 188 L HA -0.168 4.173 4.340 0.000 0.000 0.212 188 L C 2.234 179.102 176.870 -0.003 0.000 1.105 188 L CA 1.130 55.941 54.840 -0.048 0.000 0.775 188 L CB -0.899 41.092 42.059 -0.113 0.000 0.913 188 L HN 0.268 nan 8.230 nan 0.000 0.440 189 T N -0.072 114.477 114.554 -0.008 0.000 2.904 189 T HA -0.062 4.288 4.350 0.000 0.000 0.267 189 T C 1.906 176.602 174.700 -0.007 0.000 1.059 189 T CA 1.240 63.337 62.100 -0.006 0.000 1.137 189 T CB -0.017 68.847 68.868 -0.007 0.000 0.879 189 T HN 0.430 nan 8.240 nan 0.000 0.467 190 A N 0.498 123.329 122.820 0.019 0.000 2.123 190 A HA 0.114 4.434 4.320 0.000 0.000 0.214 190 A C 0.296 177.718 177.584 -0.270 0.000 1.152 190 A CA 0.523 52.519 52.037 -0.068 0.000 0.728 190 A CB -0.174 18.828 19.000 0.002 0.000 0.814 190 A HN 0.551 nan 8.150 nan 0.000 0.464 191 H N -0.896 118.170 119.070 -0.008 0.000 2.791 191 H HA 0.372 4.928 4.556 0.001 0.000 0.272 191 H C 0.361 175.687 175.328 -0.003 0.000 1.188 191 H CA -0.482 55.573 56.048 0.013 0.000 1.436 191 H CB 0.964 30.754 29.762 0.045 0.000 1.467 191 H HN 0.339 nan 8.280 nan 0.000 0.500 192 E N 1.329 121.559 120.200 0.050 0.000 2.171 192 E HA -0.163 4.187 4.350 0.000 0.000 0.197 192 E C 0.513 177.133 176.600 0.034 0.000 0.997 192 E CA 1.208 57.624 56.400 0.027 0.000 0.810 192 E CB 0.264 29.966 29.700 0.004 0.000 0.738 192 E HN 0.592 nan 8.360 nan 0.000 0.467 193 D N -0.117 120.316 120.400 0.056 0.000 2.342 193 D HA 0.041 4.681 4.640 0.000 0.000 0.221 193 D C -0.202 176.131 176.300 0.056 0.000 1.101 193 D CA -0.043 53.985 54.000 0.046 0.000 0.837 193 D CB 0.248 41.075 40.800 0.045 0.000 0.938 193 D HN 0.075 nan 8.370 nan 0.000 0.508 194 L N 1.271 122.534 121.223 0.067 0.000 2.343 194 L HA 0.351 4.691 4.340 0.000 0.000 0.275 194 L C -0.006 176.876 176.870 0.020 0.000 1.056 194 L CA -0.301 54.572 54.840 0.054 0.000 0.804 194 L CB 1.570 43.665 42.059 0.060 0.000 1.203 194 L HN -0.119 nan 8.230 nan 0.000 0.440 195 S N 2.189 117.915 115.700 0.043 0.000 2.568 195 S HA 1.022 5.493 4.470 0.000 0.000 0.293 195 S C -0.458 174.109 174.600 -0.054 0.000 1.089 195 S CA -0.134 58.109 58.200 0.072 0.000 0.945 195 S CB 1.744 65.069 63.200 0.209 0.000 1.077 195 S HN 1.095 nan 8.310 nan 0.000 0.485 196 G N -0.013 108.674 108.800 -0.190 0.000 2.649 196 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 196 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 196 G C -1.616 173.115 174.900 -0.281 0.000 1.426 196 G CA -0.721 44.056 45.100 -0.537 0.000 0.794 196 G HN 0.839 nan 8.290 nan 0.000 0.483 197 T N -0.073 114.316 114.554 -0.275 0.000 2.921 197 T HA 0.504 4.855 4.350 0.000 0.000 0.297 197 T C -0.801 173.899 174.700 -0.000 0.000 1.013 197 T CA -0.341 61.735 62.100 -0.041 0.000 0.990 197 T CB 1.891 70.799 68.868 0.067 0.000 1.023 197 T HN 0.457 nan 8.240 nan 0.000 0.447 198 V N 4.135 124.113 119.914 0.106 0.000 2.364 198 V HA 0.466 4.586 4.120 0.000 0.000 0.272 198 V C -0.195 175.946 176.094 0.077 0.000 1.036 198 V CA -0.671 61.697 62.300 0.112 0.000 0.880 198 V CB 1.124 33.060 31.823 0.188 0.000 0.991 198 V HN 0.729 nan 8.190 nan 0.000 0.460 199 L N 5.798 127.053 121.223 0.053 0.000 2.294 199 L HA 0.696 5.036 4.340 0.000 0.000 0.283 199 L C -0.501 176.362 176.870 -0.013 0.000 1.015 199 L CA 0.488 55.346 54.840 0.030 0.000 0.831 199 L CB 0.854 42.946 42.059 0.055 0.000 1.217 199 L HN 0.708 nan 8.230 nan 0.000 0.420 200 D N 3.009 123.372 120.400 -0.062 0.000 2.825 200 D HA 0.379 5.019 4.640 0.000 0.000 0.327 200 D C -0.981 175.223 176.300 -0.159 0.000 1.277 200 D CA -0.483 53.436 54.000 -0.134 0.000 0.950 200 D CB 1.598 42.351 40.800 -0.078 0.000 1.438 200 D HN 0.381 nan 8.370 nan 0.000 0.526 201 L N 1.532 122.642 121.223 -0.189 0.000 2.466 201 L HA 0.226 4.566 4.340 0.000 0.000 0.257 201 L C 2.159 178.976 176.870 -0.088 0.000 1.189 201 L CA -0.383 54.365 54.840 -0.153 0.000 0.813 201 L CB 0.410 42.365 42.059 -0.172 0.000 1.118 201 L HN 0.452 nan 8.230 nan 0.000 0.471 202 Q N 1.502 121.260 119.800 -0.068 0.000 2.045 202 Q HA -0.291 4.049 4.340 0.000 0.000 0.215 202 Q C 1.899 177.877 176.000 -0.038 0.000 1.026 202 Q CA 2.123 57.897 55.803 -0.049 0.000 0.885 202 Q CB -0.710 28.005 28.738 -0.039 0.000 0.984 202 Q HN 1.024 nan 8.270 nan 0.000 0.414 203 G N 1.531 110.314 108.800 -0.028 0.000 2.628 203 G HA2 -0.257 3.704 3.960 0.000 0.000 0.217 203 G HA3 -0.257 3.704 3.960 0.000 0.000 0.217 203 G C -1.015 173.878 174.900 -0.012 0.000 1.240 203 G CA 1.277 46.369 45.100 -0.012 0.000 0.792 203 G HN 0.314 nan 8.290 nan 0.000 0.593 204 P HA -0.062 nan 4.420 nan 0.000 0.216 204 P C 2.217 179.494 177.300 -0.037 0.000 1.153 204 P CA 2.161 65.254 63.100 -0.011 0.000 0.858 204 P CB -0.210 31.492 31.700 0.003 0.000 0.789 205 A N 0.058 122.857 122.820 -0.036 0.000 1.902 205 A HA -0.216 4.105 4.320 0.000 0.000 0.217 205 A C 2.393 179.969 177.584 -0.013 0.000 1.181 205 A CA 2.490 54.512 52.037 -0.025 0.000 0.623 205 A CB -1.690 17.294 19.000 -0.027 0.000 0.818 205 A HN 0.347 nan 8.150 nan 0.000 0.443 206 S N 0.171 115.859 115.700 -0.020 0.000 2.382 206 S HA 0.034 4.504 4.470 0.000 0.000 0.228 206 S C 2.083 176.690 174.600 0.011 0.000 1.027 206 S CA 1.338 59.539 58.200 0.001 0.000 0.991 206 S CB -0.685 62.506 63.200 -0.014 0.000 0.823 206 S HN 0.907 nan 8.310 nan 0.000 0.469 207 A N 2.057 124.856 122.820 -0.036 0.000 1.930 207 A HA 0.374 4.695 4.320 0.000 0.000 0.217 207 A C 2.525 180.008 177.584 -0.169 0.000 1.175 207 A CA 1.573 53.564 52.037 -0.076 0.000 0.627 207 A CB -1.415 17.543 19.000 -0.071 0.000 0.815 207 A HN 0.837 nan 8.150 nan 0.000 0.443 208 A N -0.768 121.925 122.820 -0.213 0.000 1.877 208 A HA -0.187 4.133 4.320 0.000 0.000 0.216 208 A C 2.017 179.230 177.584 -0.619 0.000 1.186 208 A CA 2.118 53.850 52.037 -0.509 0.000 0.620 208 A CB -0.942 17.842 19.000 -0.361 0.000 0.822 208 A HN 0.741 nan 8.150 nan 0.000 0.443 209 H N -0.369 118.544 119.070 -0.262 0.000 2.319 209 H HA -0.125 4.431 4.556 0.001 0.000 0.299 209 H C 2.258 177.542 175.328 -0.073 0.000 1.092 209 H CA 2.121 58.133 56.048 -0.060 0.000 1.302 209 H CB -0.116 29.648 29.762 0.002 0.000 1.373 209 H HN 0.356 nan 8.280 nan 0.000 0.497 210 R N 0.676 121.131 120.500 -0.075 0.000 2.096 210 R HA -0.132 4.208 4.340 0.000 0.000 0.235 210 R C 2.490 178.700 176.300 -0.151 0.000 1.127 210 R CA 1.571 57.610 56.100 -0.102 0.000 0.968 210 R CB -0.290 29.981 30.300 -0.048 0.000 0.861 210 R HN 0.388 nan 8.270 nan 0.000 0.440 211 R N -0.457 119.903 120.500 -0.233 0.000 2.062 211 R HA -0.127 4.213 4.340 0.000 0.000 0.231 211 R C 2.153 178.382 176.300 -0.119 0.000 1.136 211 R CA 1.601 57.562 56.100 -0.231 0.000 0.948 211 R CB -0.352 29.722 30.300 -0.377 0.000 0.845 211 R HN 0.113 nan 8.270 nan 0.000 0.430 212 F N 1.234 121.128 119.950 -0.093 0.000 2.134 212 F HA -0.157 4.370 4.527 0.000 0.000 0.299 212 F C 2.320 178.044 175.800 -0.126 0.000 1.097 212 F CA 0.763 58.703 58.000 -0.099 0.000 1.264 212 F CB -0.961 37.984 39.000 -0.091 0.000 1.001 212 F HN 0.059 nan 8.300 nan 0.000 0.479 213 L N -0.336 120.879 121.223 -0.015 0.000 2.017 213 L HA -0.240 4.101 4.340 0.000 0.000 0.208 213 L C 2.348 179.192 176.870 -0.043 0.000 1.073 213 L CA 1.690 56.473 54.840 -0.094 0.000 0.745 213 L CB -0.418 41.506 42.059 -0.225 0.000 0.894 213 L HN 0.108 nan 8.230 nan 0.000 0.432 214 D N -1.208 119.167 120.400 -0.042 0.000 2.269 214 D HA -0.113 4.528 4.640 0.000 0.000 0.208 214 D C 1.442 177.736 176.300 -0.009 0.000 0.963 214 D CA 1.567 55.550 54.000 -0.028 0.000 0.864 214 D CB 0.324 41.101 40.800 -0.038 0.000 0.936 214 D HN 0.420 nan 8.370 nan 0.000 0.505 215 T N -3.252 111.309 114.554 0.012 0.000 3.145 215 T HA 0.371 4.722 4.350 0.000 0.000 0.255 215 T C 1.271 175.985 174.700 0.024 0.000 1.039 215 T CA 0.325 62.438 62.100 0.022 0.000 0.928 215 T CB 0.567 69.460 68.868 0.041 0.000 1.029 215 T HN 0.089 nan 8.240 nan 0.000 0.554 216 G N 1.403 110.213 108.800 0.016 0.000 2.273 216 G HA2 -0.213 3.748 3.960 0.000 0.000 0.280 216 G HA3 -0.213 3.748 3.960 0.000 0.000 0.280 216 G C 0.350 175.252 174.900 0.003 0.000 1.047 216 G CA 0.475 45.578 45.100 0.005 0.000 0.869 216 G HN 0.602 nan 8.290 nan 0.000 0.502 217 L N 0.229 121.463 121.223 0.018 0.000 2.858 217 L HA 0.113 4.454 4.340 0.000 0.000 0.251 217 L C 2.531 179.345 176.870 -0.094 0.000 1.149 217 L CA 0.817 55.635 54.840 -0.037 0.000 0.955 217 L CB 0.160 42.204 42.059 -0.025 0.000 1.289 217 L HN 0.388 nan 8.230 nan 0.000 0.542 218 S N -0.231 115.452 115.700 -0.028 0.000 2.440 218 S HA -0.143 4.327 4.470 0.000 0.000 0.238 218 S C 1.956 176.528 174.600 -0.047 0.000 1.010 218 S CA 1.123 59.304 58.200 -0.031 0.000 0.972 218 S CB -0.676 62.514 63.200 -0.017 0.000 0.774 218 S HN 0.470 nan 8.310 nan 0.000 0.501 219 G N 1.210 109.981 108.800 -0.048 0.000 2.484 219 G HA2 0.003 3.964 3.960 0.000 0.000 0.218 219 G HA3 0.003 3.964 3.960 0.000 0.000 0.218 219 G C 1.643 176.510 174.900 -0.055 0.000 1.130 219 G CA 0.102 45.178 45.100 -0.039 0.000 0.784 219 G HN 0.546 nan 8.290 nan 0.000 0.543 220 R N -0.933 119.509 120.500 -0.096 0.000 2.435 220 R HA 0.387 4.727 4.340 0.000 0.000 0.221 220 R C 0.398 176.596 176.300 -0.170 0.000 0.885 220 R CA 0.287 56.327 56.100 -0.100 0.000 1.018 220 R CB 0.916 31.161 30.300 -0.092 0.000 1.259 220 R HN 0.219 nan 8.270 nan 0.000 0.597 221 A N 2.246 124.869 122.820 -0.329 0.000 2.303 221 A HA 0.419 4.739 4.320 0.000 0.000 0.320 221 A C -0.584 176.801 177.584 -0.332 0.000 1.192 221 A CA -0.570 51.110 52.037 -0.594 0.000 0.821 221 A CB 0.804 18.834 19.000 -1.616 0.000 1.188 221 A HN 0.164 nan 8.150 nan 0.000 0.492 222 Q N 1.096 120.825 119.800 -0.117 0.000 2.433 222 Q HA 0.828 5.169 4.340 0.000 0.000 0.279 222 Q C -1.414 174.699 176.000 0.188 0.000 1.105 222 Q CA -0.950 54.907 55.803 0.090 0.000 0.815 222 Q CB 2.000 30.785 28.738 0.079 0.000 1.403 222 Q HN 0.357 nan 8.270 nan 0.000 0.435 223 V N 1.008 121.059 119.914 0.228 0.000 2.815 223 V HA 0.645 4.766 4.120 0.000 0.000 0.314 223 V C -0.867 175.279 176.094 0.086 0.000 1.064 223 V CA -0.724 61.687 62.300 0.185 0.000 0.952 223 V CB 2.127 34.072 31.823 0.203 0.000 1.020 223 V HN 0.681 nan 8.190 nan 0.000 0.439 224 V N 3.402 123.349 119.914 0.055 0.000 2.577 224 V HA 0.280 4.401 4.120 0.000 0.000 0.294 224 V C -0.448 175.644 176.094 -0.004 0.000 1.052 224 V CA -0.561 61.753 62.300 0.023 0.000 0.891 224 V CB 1.998 33.843 31.823 0.038 0.000 1.017 224 V HN 0.588 nan 8.190 nan 0.000 0.436 225 V N 4.491 124.390 119.914 -0.025 0.000 2.508 225 V HA 0.824 4.944 4.120 0.000 0.000 0.281 225 V C 0.900 176.965 176.094 -0.049 0.000 1.041 225 V CA 1.082 63.355 62.300 -0.046 0.000 1.016 225 V CB 0.841 32.634 31.823 -0.050 0.000 0.984 225 V HN 1.127 nan 8.190 nan 0.000 0.478 226 G N 3.113 111.866 108.800 -0.079 0.000 2.368 226 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 226 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 226 G C -1.197 173.607 174.900 -0.161 0.000 1.467 226 G CA -0.234 44.816 45.100 -0.083 0.000 0.804 226 G HN 0.703 nan 8.290 nan 0.000 0.535 227 S N -0.504 115.109 115.700 -0.145 0.000 2.462 227 S HA 0.529 5.000 4.470 0.000 0.000 0.294 227 S C 1.060 175.541 174.600 -0.199 0.000 1.144 227 S CA -0.617 57.431 58.200 -0.254 0.000 1.088 227 S CB 0.206 63.363 63.200 -0.071 0.000 1.009 227 S HN 1.198 nan 8.310 nan 0.000 0.484 228 F N 3.350 123.129 119.950 -0.285 0.000 2.805 228 F HA 0.296 4.823 4.527 0.000 0.000 0.301 228 F C 0.582 176.117 175.800 -0.441 0.000 1.196 228 F CA -0.587 57.204 58.000 -0.348 0.000 1.439 228 F CB -1.504 37.253 39.000 -0.404 0.000 1.117 228 F HN 0.525 nan 8.300 nan 0.000 0.581 229 F N 0.317 120.360 119.950 0.155 0.000 2.754 229 F HA 0.129 4.656 4.527 0.000 0.000 0.297 229 F C 0.957 176.755 175.800 -0.003 0.000 1.122 229 F CA -0.235 57.787 58.000 0.036 0.000 1.400 229 F CB 0.053 39.038 39.000 -0.026 0.000 1.117 229 F HN -0.100 nan 8.300 nan 0.000 0.587 230 D N -0.147 120.336 120.400 0.138 0.000 2.440 230 D HA 0.260 4.900 4.640 0.000 0.000 0.258 230 D C -2.330 173.995 176.300 0.042 0.000 1.092 230 D CA -1.644 52.400 54.000 0.075 0.000 1.016 230 D CB 0.327 41.156 40.800 0.049 0.000 1.141 230 D HN -0.244 nan 8.370 nan 0.000 0.552 231 P HA 0.039 nan 4.420 nan 0.000 0.266 231 P C -0.495 176.820 177.300 0.025 0.000 1.193 231 P CA 0.422 63.531 63.100 0.014 0.000 0.770 231 P CB 0.546 32.253 31.700 0.012 0.000 0.836 232 L N 3.669 124.907 121.223 0.025 0.000 2.313 232 L HA 0.518 4.858 4.340 0.000 0.000 0.268 232 L C -2.086 174.850 176.870 0.110 0.000 1.010 232 L CA -2.587 52.298 54.840 0.074 0.000 0.814 232 L CB 0.874 42.990 42.059 0.095 0.000 1.304 232 L HN 0.166 nan 8.230 nan 0.000 0.441 233 P HA 0.075 nan 4.420 nan 0.000 0.260 233 P C -0.762 176.682 177.300 0.241 0.000 1.185 233 P CA 0.126 63.321 63.100 0.158 0.000 0.763 233 P CB 0.584 32.378 31.700 0.156 0.000 0.776 234 A N 3.234 126.152 122.820 0.164 0.000 2.271 234 A HA 0.615 4.935 4.320 0.000 0.000 0.288 234 A C 1.368 179.076 177.584 0.206 0.000 1.094 234 A CA 0.110 52.254 52.037 0.178 0.000 0.828 234 A CB -0.152 18.894 19.000 0.076 0.000 1.091 234 A HN 0.792 nan 8.150 nan 0.000 0.493 235 G N -1.583 107.350 108.800 0.221 0.000 2.148 235 G HA2 0.171 4.131 3.960 0.000 0.000 0.254 235 G HA3 0.171 4.131 3.960 0.000 0.000 0.254 235 G C 0.547 175.567 174.900 0.200 0.000 0.981 235 G CA 0.598 45.805 45.100 0.178 0.000 0.670 235 G HN 2.023 nan 8.290 nan 0.000 0.528 236 A N -0.459 122.532 122.820 0.284 0.000 2.313 236 A HA 0.759 5.079 4.320 0.000 0.000 0.261 236 A C 1.756 179.409 177.584 0.114 0.000 1.090 236 A CA 0.954 53.047 52.037 0.094 0.000 0.807 236 A CB 0.469 19.276 19.000 -0.322 0.000 1.055 236 A HN 1.373 nan 8.150 nan 0.000 0.492 237 G N -0.167 108.667 108.800 0.056 0.000 2.403 237 G HA2 0.376 4.336 3.960 0.000 0.000 0.216 237 G HA3 0.376 4.336 3.960 0.000 0.000 0.216 237 G C 0.653 175.601 174.900 0.080 0.000 1.154 237 G CA 0.985 46.131 45.100 0.077 0.000 0.784 237 G HN 1.420 nan 8.290 nan 0.000 0.538 238 G N -1.600 107.188 108.800 -0.020 0.000 2.706 238 G HA2 0.525 4.485 3.960 0.000 0.000 0.297 238 G HA3 0.525 4.485 3.960 0.000 0.000 0.297 238 G C -2.080 172.706 174.900 -0.190 0.000 1.403 238 G CA -0.728 44.383 45.100 0.018 0.000 0.954 238 G HN 0.010 nan 8.290 nan 0.000 0.500 239 Y N 0.835 121.149 120.300 0.024 0.000 2.328 239 Y HA 0.501 5.051 4.550 0.001 0.000 0.333 239 Y C 0.185 176.094 175.900 0.016 0.000 0.958 239 Y CA -0.768 57.341 58.100 0.015 0.000 1.167 239 Y CB 2.363 40.822 38.460 -0.002 0.000 1.151 239 Y HN 0.338 nan 8.280 nan 0.000 0.470 240 V N 5.566 125.550 119.914 0.116 0.000 2.481 240 V HA 0.367 4.487 4.120 0.000 0.000 0.286 240 V C -0.221 175.922 176.094 0.081 0.000 1.042 240 V CA -0.767 61.599 62.300 0.111 0.000 0.928 240 V CB 1.615 33.520 31.823 0.136 0.000 0.986 240 V HN 0.596 nan 8.190 nan 0.000 0.462 241 L N 4.388 125.645 121.223 0.058 0.000 2.384 241 L HA 0.397 4.738 4.340 0.000 0.000 0.261 241 L C 0.123 177.023 176.870 0.050 0.000 1.024 241 L CA 0.068 54.916 54.840 0.014 0.000 0.899 241 L CB 1.555 43.582 42.059 -0.053 0.000 1.243 241 L HN 0.657 nan 8.230 nan 0.000 0.449 242 S N 2.754 118.509 115.700 0.090 0.000 2.410 242 S HA 0.580 5.051 4.470 0.000 0.000 0.304 242 S C 0.884 175.562 174.600 0.130 0.000 1.095 242 S CA 0.253 58.553 58.200 0.166 0.000 1.089 242 S CB 0.899 64.211 63.200 0.188 0.000 0.968 242 S HN 0.810 nan 8.310 nan 0.000 0.480 243 A N 3.500 126.371 122.820 0.086 0.000 2.745 243 A HA -0.120 4.201 4.320 0.000 0.000 0.296 243 A C 0.757 178.215 177.584 -0.210 0.000 1.500 243 A CA 1.082 53.049 52.037 -0.116 0.000 0.766 243 A CB -2.275 16.802 19.000 0.127 0.000 1.030 243 A HN 0.983 nan 8.150 nan 0.000 0.489 244 V N -0.719 119.080 119.914 -0.192 0.000 2.840 244 V HA 0.018 4.138 4.120 0.000 0.000 0.234 244 V C 2.313 178.404 176.094 -0.006 0.000 1.159 244 V CA 1.053 63.332 62.300 -0.036 0.000 1.194 244 V CB -0.493 31.308 31.823 -0.036 0.000 0.971 244 V HN 0.603 nan 8.190 nan 0.000 0.494 245 L N 1.308 122.490 121.223 -0.069 0.000 2.081 245 L HA -0.223 4.117 4.340 0.000 0.000 0.212 245 L C 2.523 179.474 176.870 0.134 0.000 1.080 245 L CA 2.315 57.183 54.840 0.046 0.000 0.754 245 L CB -0.936 41.124 42.059 0.001 0.000 0.893 245 L HN 0.730 nan 8.230 nan 0.000 0.433 246 H N -2.433 116.704 119.070 0.112 0.000 2.563 246 H HA -0.021 4.536 4.556 0.000 0.000 0.272 246 H C 0.877 176.223 175.328 0.030 0.000 1.005 246 H CA 0.435 56.535 56.048 0.087 0.000 1.171 246 H CB -0.777 29.033 29.762 0.080 0.000 1.351 246 H HN 0.293 nan 8.280 nan 0.000 0.602 247 D N -0.744 119.694 120.400 0.064 0.000 2.339 247 D HA 0.061 4.701 4.640 0.000 0.000 0.217 247 D C -0.487 175.350 176.300 -0.772 0.000 1.050 247 D CA 0.165 53.843 54.000 -0.536 0.000 0.856 247 D CB 0.073 40.334 40.800 -0.899 0.000 0.922 247 D HN 0.415 nan 8.370 nan 0.000 0.518 248 W N 1.277 122.600 121.300 0.039 0.000 2.902 248 W HA 0.264 4.925 4.660 0.001 0.000 0.346 248 W C -0.013 176.582 176.519 0.127 0.000 1.139 248 W CA -1.124 56.289 57.345 0.113 0.000 1.139 248 W CB 0.718 30.251 29.460 0.122 0.000 1.439 248 W HN -0.287 nan 8.180 nan 0.000 0.558 249 D N -0.452 120.186 120.400 0.397 0.000 2.433 249 D HA 0.070 4.710 4.640 0.000 0.000 0.255 249 D C 0.771 177.206 176.300 0.224 0.000 1.226 249 D CA -0.122 54.031 54.000 0.254 0.000 1.015 249 D CB 0.528 41.455 40.800 0.211 0.000 1.091 249 D HN 0.265 nan 8.370 nan 0.000 0.527 250 D N -0.457 120.034 120.400 0.152 0.000 2.106 250 D HA -0.163 4.477 4.640 0.000 0.000 0.191 250 D C 2.147 178.510 176.300 0.105 0.000 0.997 250 D CA 1.105 55.173 54.000 0.114 0.000 0.834 250 D CB -0.295 40.554 40.800 0.082 0.000 0.956 250 D HN 0.358 nan 8.370 nan 0.000 0.448 251 L N 0.761 122.047 121.223 0.104 0.000 1.997 251 L HA -0.241 4.099 4.340 0.000 0.000 0.216 251 L C 2.640 179.565 176.870 0.090 0.000 1.074 251 L CA 1.350 56.239 54.840 0.082 0.000 0.763 251 L CB -0.448 41.655 42.059 0.074 0.000 0.890 251 L HN -0.009 nan 8.230 nan 0.000 0.434 252 S N -0.473 115.317 115.700 0.150 0.000 2.368 252 S HA -0.142 4.329 4.470 0.000 0.000 0.224 252 S C 2.150 176.799 174.600 0.081 0.000 1.029 252 S CA 1.090 59.392 58.200 0.171 0.000 0.988 252 S CB -0.334 63.059 63.200 0.321 0.000 0.838 252 S HN 0.508 nan 8.310 nan 0.000 0.462 253 A N 1.160 124.041 122.820 0.103 0.000 1.940 253 A HA -0.084 4.236 4.320 0.000 0.000 0.219 253 A C 2.313 179.870 177.584 -0.045 0.000 1.176 253 A CA 1.630 53.672 52.037 0.009 0.000 0.631 253 A CB -0.881 18.174 19.000 0.091 0.000 0.814 253 A HN 0.357 nan 8.150 nan 0.000 0.446 254 V N -0.353 119.562 119.914 0.003 0.000 2.358 254 V HA -0.199 3.922 4.120 0.000 0.000 0.246 254 V C 3.046 179.124 176.094 -0.027 0.000 1.047 254 V CA 1.756 64.049 62.300 -0.011 0.000 1.035 254 V CB -1.266 30.564 31.823 0.011 0.000 0.658 254 V HN 0.623 nan 8.190 nan 0.000 0.452 255 A N 0.231 123.054 122.820 0.006 0.000 1.883 255 A HA -0.222 4.098 4.320 0.000 0.000 0.217 255 A C 2.191 179.750 177.584 -0.043 0.000 1.186 255 A CA 2.176 54.234 52.037 0.036 0.000 0.624 255 A CB -0.608 18.483 19.000 0.153 0.000 0.822 255 A HN 0.501 nan 8.150 nan 0.000 0.444 256 I N -0.534 119.925 120.570 -0.186 0.000 2.163 256 I HA -0.282 3.888 4.170 0.000 0.000 0.243 256 I C 2.424 178.371 176.117 -0.283 0.000 1.085 256 I CA 1.334 62.374 61.300 -0.432 0.000 1.347 256 I CB -0.383 37.142 38.000 -0.792 0.000 1.044 256 I HN 0.296 nan 8.210 nan 0.000 0.408 257 L N 0.083 121.186 121.223 -0.201 0.000 2.131 257 L HA -0.195 4.145 4.340 0.000 0.000 0.210 257 L C 2.844 179.643 176.870 -0.119 0.000 1.092 257 L CA 1.123 55.878 54.840 -0.143 0.000 0.759 257 L CB -0.514 41.489 42.059 -0.095 0.000 0.903 257 L HN 0.210 nan 8.230 nan 0.000 0.435 258 R N -0.305 120.138 120.500 -0.095 0.000 2.070 258 R HA -0.127 4.213 4.340 0.000 0.000 0.232 258 R C 2.355 178.595 176.300 -0.100 0.000 1.138 258 R CA 1.067 57.121 56.100 -0.076 0.000 0.936 258 R CB -0.442 29.831 30.300 -0.045 0.000 0.839 258 R HN 0.280 nan 8.270 nan 0.000 0.429 259 R N 0.513 120.952 120.500 -0.103 0.000 2.117 259 R HA -0.134 4.207 4.340 0.000 0.000 0.243 259 R C 2.303 178.489 176.300 -0.189 0.000 1.143 259 R CA 1.234 57.267 56.100 -0.112 0.000 0.968 259 R CB -1.206 29.044 30.300 -0.084 0.000 0.863 259 R HN 0.353 nan 8.270 nan 0.000 0.444 260 C N -0.224 118.946 119.300 -0.216 0.000 2.457 260 C HA 0.111 4.571 4.460 0.000 0.000 0.278 260 C C 2.869 177.647 174.990 -0.354 0.000 1.309 260 C CA 0.308 59.127 59.018 -0.333 0.000 1.735 260 C CB -1.010 26.613 27.740 -0.195 0.000 1.992 260 C HN 0.531 nan 8.230 nan 0.000 0.493 261 A N 1.410 124.107 122.820 -0.204 0.000 1.865 261 A HA -0.224 4.097 4.320 0.000 0.000 0.217 261 A C 1.986 179.473 177.584 -0.161 0.000 1.191 261 A CA 1.934 53.881 52.037 -0.150 0.000 0.623 261 A CB -0.670 18.273 19.000 -0.094 0.000 0.826 261 A HN 0.714 nan 8.150 nan 0.000 0.444 262 E N -0.096 120.015 120.200 -0.148 0.000 2.058 262 E HA -0.154 4.196 4.350 0.000 0.000 0.194 262 E C 2.308 178.815 176.600 -0.156 0.000 0.997 262 E CA 1.095 57.424 56.400 -0.119 0.000 0.801 262 E CB -0.382 29.265 29.700 -0.089 0.000 0.746 262 E HN 0.612 nan 8.360 nan 0.000 0.450 263 A N 1.540 124.196 122.820 -0.273 0.000 1.902 263 A HA -0.090 4.230 4.320 0.000 0.000 0.217 263 A C 2.372 179.771 177.584 -0.308 0.000 1.181 263 A CA 1.749 53.586 52.037 -0.334 0.000 0.623 263 A CB -0.564 18.057 19.000 -0.631 0.000 0.818 263 A HN 0.293 nan 8.150 nan 0.000 0.443 264 A N -1.397 121.161 122.820 -0.437 0.000 2.169 264 A HA 0.420 4.741 4.320 0.000 0.000 0.212 264 A C 1.901 179.477 177.584 -0.014 0.000 1.153 264 A CA 1.396 53.370 52.037 -0.105 0.000 0.756 264 A CB -1.260 17.692 19.000 -0.081 0.000 0.813 264 A HN 1.906 nan 8.150 nan 0.000 0.471 265 G N -0.013 108.753 108.800 -0.056 0.000 2.602 265 G HA2 -0.380 3.580 3.960 0.000 0.000 0.306 265 G HA3 -0.380 3.580 3.960 0.000 0.000 0.306 265 G C 1.163 176.059 174.900 -0.007 0.000 1.301 265 G CA 1.686 46.773 45.100 -0.022 0.000 0.974 265 G HN 1.509 nan 8.290 nan 0.000 0.547 266 S N -0.572 115.131 115.700 0.006 0.000 2.548 266 S HA 0.413 4.883 4.470 0.000 0.000 0.215 266 S C 1.943 176.555 174.600 0.021 0.000 0.976 266 S CA 1.014 59.219 58.200 0.010 0.000 0.908 266 S CB 0.743 63.947 63.200 0.007 0.000 0.781 266 S HN 1.841 nan 8.310 nan 0.000 0.519 267 G N 0.520 109.340 108.800 0.034 0.000 2.939 267 G HA2 0.526 4.486 3.960 0.000 0.000 0.216 267 G HA3 0.526 4.486 3.960 0.000 0.000 0.216 267 G C 0.531 175.471 174.900 0.066 0.000 1.125 267 G CA 0.126 45.253 45.100 0.045 0.000 0.766 267 G HN 0.652 nan 8.290 nan 0.000 0.541 268 G N -0.707 108.146 108.800 0.088 0.000 2.511 268 G HA2 0.491 4.451 3.960 0.000 0.000 0.316 268 G HA3 0.491 4.451 3.960 0.000 0.000 0.316 268 G C -1.283 173.684 174.900 0.111 0.000 1.210 268 G CA -0.461 44.722 45.100 0.138 0.000 0.969 268 G HN 0.435 nan 8.290 nan 0.000 0.492 269 V N 0.074 120.071 119.914 0.139 0.000 2.656 269 V HA 0.584 4.705 4.120 0.000 0.000 0.307 269 V C -0.657 175.505 176.094 0.114 0.000 1.051 269 V CA -0.645 61.711 62.300 0.094 0.000 0.893 269 V CB 1.937 33.803 31.823 0.071 0.000 0.999 269 V HN 0.519 nan 8.190 nan 0.000 0.426 270 V N 7.691 127.643 119.914 0.064 0.000 2.407 270 V HA 0.471 4.591 4.120 0.000 0.000 0.278 270 V C -0.549 175.547 176.094 0.003 0.000 1.037 270 V CA -0.530 61.805 62.300 0.058 0.000 0.900 270 V CB 1.345 33.174 31.823 0.011 0.000 0.983 270 V HN 0.633 nan 8.190 nan 0.000 0.459 271 L N 6.249 127.468 121.223 -0.007 0.000 2.324 271 L HA 0.433 4.774 4.340 0.000 0.000 0.274 271 L C -0.074 176.787 176.870 -0.016 0.000 1.012 271 L CA -0.087 54.709 54.840 -0.073 0.000 0.859 271 L CB 1.506 43.448 42.059 -0.194 0.000 1.224 271 L HN 0.385 nan 8.230 nan 0.000 0.429 272 V N 5.160 125.066 119.914 -0.013 0.000 2.455 272 V HA 0.325 4.446 4.120 0.000 0.000 0.273 272 V C 0.386 176.496 176.094 0.028 0.000 1.045 272 V CA -0.035 62.270 62.300 0.008 0.000 0.976 272 V CB 0.956 32.781 31.823 0.003 0.000 0.993 272 V HN 0.458 nan 8.190 nan 0.000 0.475 273 I N 6.559 127.170 120.570 0.068 0.000 2.420 273 I HA 0.555 4.725 4.170 0.000 0.000 0.282 273 I C -0.016 176.188 176.117 0.144 0.000 1.019 273 I CA -0.133 61.223 61.300 0.094 0.000 1.130 273 I CB 1.016 39.115 38.000 0.166 0.000 1.262 273 I HN 0.842 nan 8.210 nan 0.000 0.454 274 E N 5.108 125.378 120.200 0.115 0.000 2.439 274 E HA 0.684 5.034 4.350 0.000 0.000 0.279 274 E C -1.481 175.221 176.600 0.170 0.000 1.077 274 E CA -1.260 55.262 56.400 0.204 0.000 0.849 274 E CB 1.397 31.233 29.700 0.226 0.000 1.408 274 E HN 0.382 nan 8.360 nan 0.000 0.457 275 A N 1.176 124.131 122.820 0.225 0.000 2.396 275 A HA 0.457 4.778 4.320 0.000 0.000 0.279 275 A C 0.387 178.047 177.584 0.127 0.000 1.165 275 A CA -0.335 51.792 52.037 0.149 0.000 0.824 275 A CB -0.170 18.914 19.000 0.140 0.000 1.100 275 A HN 0.741 nan 8.150 nan 0.000 0.516 276 V N 1.613 121.581 119.914 0.089 0.000 2.607 276 V HA 0.727 4.847 4.120 0.000 0.000 0.289 276 V C 0.666 176.790 176.094 0.051 0.000 1.053 276 V CA -0.521 61.823 62.300 0.074 0.000 0.996 276 V CB 0.695 32.552 31.823 0.057 0.000 0.995 276 V HN 1.512 nan 8.190 nan 0.000 0.476 277 A N 4.205 127.053 122.820 0.046 0.000 2.566 277 A HA 0.555 4.875 4.320 0.000 0.000 0.245 277 A C 1.169 178.765 177.584 0.021 0.000 1.056 277 A CA 0.902 52.957 52.037 0.030 0.000 0.757 277 A CB -1.162 17.856 19.000 0.030 0.000 0.979 277 A HN 2.970 nan 8.150 nan 0.000 0.508 283 G N -0.864 107.931 108.800 -0.009 0.000 3.264 283 G HA2 0.571 4.531 3.960 0.000 0.000 0.168 283 G HA3 0.571 4.531 3.960 0.000 0.000 0.168 283 G C 1.134 176.029 174.900 -0.009 0.000 1.145 283 G CA 1.148 46.242 45.100 -0.009 0.000 0.855 283 G HN 1.722 nan 8.290 nan 0.000 0.629 284 T N -1.152 113.399 114.554 -0.005 0.000 2.737 284 T HA -0.076 4.275 4.350 0.000 0.000 0.269 284 T C 2.390 177.095 174.700 0.007 0.000 1.040 284 T CA 2.176 64.278 62.100 0.002 0.000 1.142 284 T CB -0.941 67.925 68.868 -0.002 0.000 0.861 284 T HN 0.783 nan 8.240 nan 0.000 0.456 285 G N 1.321 110.118 108.800 -0.005 0.000 2.459 285 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 285 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 285 G C 1.532 176.456 174.900 0.039 0.000 1.183 285 G CA 1.331 46.432 45.100 0.001 0.000 0.776 285 G HN 0.491 nan 8.290 nan 0.000 0.552 286 M N 0.917 120.514 119.600 -0.003 0.000 2.175 286 M HA 0.030 4.511 4.480 0.000 0.000 0.264 286 M C 1.888 178.159 176.300 -0.047 0.000 1.063 286 M CA 2.080 57.352 55.300 -0.046 0.000 1.119 286 M CB -0.499 32.043 32.600 -0.096 0.000 1.377 286 M HN 0.281 nan 8.290 nan 0.000 0.415 287 D N -0.546 119.844 120.400 -0.016 0.000 2.117 287 D HA -0.163 4.477 4.640 0.000 0.000 0.197 287 D C 1.854 178.181 176.300 0.045 0.000 0.987 287 D CA 1.458 55.460 54.000 0.003 0.000 0.829 287 D CB -0.099 40.711 40.800 0.018 0.000 0.961 287 D HN 0.488 nan 8.370 nan 0.000 0.460 288 L N -0.315 120.970 121.223 0.104 0.000 2.217 288 L HA -0.018 4.322 4.340 0.000 0.000 0.211 288 L C 2.628 179.621 176.870 0.205 0.000 1.107 288 L CA 0.618 55.576 54.840 0.197 0.000 0.783 288 L CB -0.347 41.885 42.059 0.288 0.000 0.919 288 L HN 0.061 nan 8.230 nan 0.000 0.442 289 R N -0.016 120.594 120.500 0.184 0.000 2.075 289 R HA -0.135 4.205 4.340 0.000 0.000 0.232 289 R C 2.383 178.543 176.300 -0.234 0.000 1.126 289 R CA 1.187 57.250 56.100 -0.062 0.000 0.963 289 R CB 0.010 30.260 30.300 -0.082 0.000 0.858 289 R HN 0.144 nan 8.270 nan 0.000 0.435 290 M N 0.506 120.026 119.600 -0.134 0.000 2.159 290 M HA -0.136 4.345 4.480 0.000 0.000 0.263 290 M C 2.180 178.492 176.300 0.019 0.000 1.063 290 M CA 1.113 56.398 55.300 -0.024 0.000 1.110 290 M CB -0.973 31.657 32.600 0.050 0.000 1.374 290 M HN 0.266 nan 8.290 nan 0.000 0.411 291 L N 0.715 121.944 121.223 0.009 0.000 2.017 291 L HA -0.158 4.182 4.340 0.000 0.000 0.208 291 L C 2.603 179.450 176.870 -0.039 0.000 1.073 291 L CA 2.530 57.383 54.840 0.022 0.000 0.745 291 L CB -1.152 40.932 42.059 0.042 0.000 0.894 291 L HN 0.504 nan 8.230 nan 0.000 0.432 292 T N -3.833 110.650 114.554 -0.118 0.000 2.951 292 T HA -0.168 4.182 4.350 0.000 0.000 0.268 292 T C 1.827 176.381 174.700 -0.245 0.000 1.073 292 T CA 1.171 63.152 62.100 -0.198 0.000 1.134 292 T CB -0.716 67.885 68.868 -0.445 0.000 0.884 292 T HN 0.349 nan 8.240 nan 0.000 0.479 293 Y N 1.708 121.603 120.300 -0.675 0.000 2.176 293 Y HA 0.213 4.763 4.550 0.000 0.000 0.291 293 Y C 1.323 176.531 175.900 -1.155 0.000 1.122 293 Y CA 0.545 57.927 58.100 -1.198 0.000 1.128 293 Y CB -0.016 37.140 38.460 -2.173 0.000 1.005 293 Y HN 0.417 nan 8.280 nan 0.000 0.509 294 F N -2.911 116.935 119.950 -0.173 0.000 2.856 294 F HA 0.535 5.062 4.527 0.000 0.000 0.333 294 F C 1.184 176.931 175.800 -0.087 0.000 1.200 294 F CA -0.643 57.237 58.000 -0.200 0.000 1.128 294 F CB 0.087 38.847 39.000 -0.400 0.000 1.172 294 F HN -0.049 nan 8.300 nan 0.000 0.511 295 G N 0.804 109.682 108.800 0.130 0.000 2.221 295 G HA2 -0.084 3.876 3.960 0.000 0.000 0.265 295 G HA3 -0.084 3.876 3.960 0.000 0.000 0.265 295 G C 0.714 175.715 174.900 0.169 0.000 1.041 295 G CA 0.037 45.213 45.100 0.126 0.000 0.807 295 G HN 0.912 nan 8.290 nan 0.000 0.502 296 G N -0.913 108.019 108.800 0.220 0.000 2.516 296 G HA2 0.621 4.581 3.960 0.000 0.000 0.276 296 G HA3 0.621 4.581 3.960 0.000 0.000 0.276 296 G C 0.057 175.051 174.900 0.157 0.000 1.390 296 G CA 0.214 45.442 45.100 0.213 0.000 1.050 296 G HN 0.932 nan 8.290 nan 0.000 0.519 297 K N -0.596 119.899 120.400 0.158 0.000 2.584 297 K HA 0.110 4.430 4.320 0.000 0.000 0.260 297 K C -1.145 175.529 176.600 0.125 0.000 0.949 297 K CA -0.446 55.912 56.287 0.119 0.000 0.888 297 K CB 1.539 34.109 32.500 0.115 0.000 1.330 297 K HN 0.517 nan 8.250 nan 0.000 0.432 298 E N 3.467 123.710 120.200 0.071 0.000 2.344 298 E HA 0.157 4.508 4.350 0.000 0.000 0.270 298 E C -0.538 176.111 176.600 0.082 0.000 1.021 298 E CA 0.040 56.480 56.400 0.066 0.000 0.887 298 E CB 1.023 30.731 29.700 0.014 0.000 0.997 298 E HN 0.309 nan 8.360 nan 0.000 0.429 299 R N 0.850 121.409 120.500 0.100 0.000 2.778 299 R HA 0.313 4.654 4.340 0.000 0.000 0.277 299 R C -0.195 176.143 176.300 0.064 0.000 0.977 299 R CA -0.625 55.522 56.100 0.078 0.000 0.950 299 R CB 1.795 32.146 30.300 0.085 0.000 1.165 299 R HN 0.563 nan 8.270 nan 0.000 0.474 300 S N 1.228 116.957 115.700 0.048 0.000 2.693 300 S HA 0.191 4.661 4.470 0.000 0.000 0.276 300 S C 1.257 175.878 174.600 0.035 0.000 1.192 300 S CA -0.852 57.371 58.200 0.038 0.000 0.994 300 S CB 0.747 63.964 63.200 0.028 0.000 1.012 300 S HN 0.430 nan 8.310 nan 0.000 0.550 301 L N 0.817 122.057 121.223 0.028 0.000 2.079 301 L HA -0.119 4.221 4.340 0.000 0.000 0.210 301 L C 2.870 179.751 176.870 0.019 0.000 1.081 301 L CA 2.366 57.220 54.840 0.023 0.000 0.752 301 L CB -2.217 39.851 42.059 0.015 0.000 0.896 301 L HN 0.990 nan 8.230 nan 0.000 0.433 302 A N -0.266 122.565 122.820 0.018 0.000 1.873 302 A HA -0.200 4.120 4.320 0.000 0.000 0.215 302 A C 2.129 179.725 177.584 0.020 0.000 1.186 302 A CA 1.437 53.483 52.037 0.016 0.000 0.616 302 A CB -0.392 18.616 19.000 0.014 0.000 0.823 302 A HN 0.504 nan 8.150 nan 0.000 0.442 303 E N -0.091 120.124 120.200 0.026 0.000 2.150 303 E HA -0.108 4.242 4.350 0.000 0.000 0.193 303 E C 1.907 178.527 176.600 0.033 0.000 0.985 303 E CA 0.901 57.320 56.400 0.032 0.000 0.814 303 E CB -0.269 29.455 29.700 0.040 0.000 0.752 303 E HN 0.606 nan 8.360 nan 0.000 0.466 304 L N 0.353 121.595 121.223 0.033 0.000 2.072 304 L HA -0.063 4.277 4.340 0.000 0.000 0.205 304 L C 2.612 179.493 176.870 0.018 0.000 1.079 304 L CA 1.112 55.970 54.840 0.029 0.000 0.752 304 L CB -0.688 41.389 42.059 0.030 0.000 0.906 304 L HN 0.240 nan 8.230 nan 0.000 0.436 305 G N -0.388 108.421 108.800 0.016 0.000 2.442 305 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 305 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 305 G C 1.447 176.353 174.900 0.010 0.000 1.141 305 G CA 0.869 45.975 45.100 0.010 0.000 0.763 305 G HN 0.295 nan 8.290 nan 0.000 0.554 306 E N 0.273 120.481 120.200 0.014 0.000 2.072 306 E HA 0.001 4.351 4.350 0.000 0.000 0.191 306 E C 2.580 179.188 176.600 0.013 0.000 0.985 306 E CA 0.575 56.983 56.400 0.014 0.000 0.801 306 E CB -0.331 29.380 29.700 0.019 0.000 0.750 306 E HN 0.452 nan 8.360 nan 0.000 0.452 307 L N -0.194 121.038 121.223 0.016 0.000 2.017 307 L HA -0.141 4.199 4.340 0.000 0.000 0.208 307 L C 2.539 179.409 176.870 0.000 0.000 1.073 307 L CA 1.139 55.986 54.840 0.012 0.000 0.745 307 L CB -0.755 41.315 42.059 0.017 0.000 0.894 307 L HN 0.199 nan 8.230 nan 0.000 0.432 308 A N 0.287 123.106 122.820 -0.002 0.000 1.917 308 A HA -0.276 4.044 4.320 0.000 0.000 0.219 308 A C 2.543 180.122 177.584 -0.009 0.000 1.182 308 A CA 2.115 54.146 52.037 -0.010 0.000 0.633 308 A CB -0.800 18.196 19.000 -0.006 0.000 0.819 308 A HN 0.448 nan 8.150 nan 0.000 0.448 309 A N -0.866 121.952 122.820 -0.003 0.000 1.883 309 A HA -0.260 4.061 4.320 0.000 0.000 0.217 309 A C 2.097 179.679 177.584 -0.004 0.000 1.186 309 A CA 1.774 53.809 52.037 -0.002 0.000 0.624 309 A CB -0.677 18.324 19.000 0.002 0.000 0.822 309 A HN 0.658 nan 8.150 nan 0.000 0.444 310 Q N -1.071 118.728 119.800 -0.002 0.000 2.291 310 Q HA -0.019 4.322 4.340 0.000 0.000 0.206 310 Q C 1.851 177.846 176.000 -0.009 0.000 0.976 310 Q CA 1.031 56.833 55.803 -0.002 0.000 0.875 310 Q CB -0.262 28.478 28.738 0.004 0.000 0.927 310 Q HN 0.686 nan 8.270 nan 0.000 0.450 311 A N -0.464 122.347 122.820 -0.015 0.000 2.308 311 A HA 0.387 4.707 4.320 0.000 0.000 0.217 311 A C 1.278 178.845 177.584 -0.028 0.000 1.216 311 A CA 0.543 52.564 52.037 -0.026 0.000 0.864 311 A CB 0.051 19.028 19.000 -0.039 0.000 0.902 311 A HN 0.378 nan 8.150 nan 0.000 0.499 312 G N -1.010 107.778 108.800 -0.020 0.000 2.137 312 G HA2 -0.198 3.762 3.960 0.000 0.000 0.237 312 G HA3 -0.198 3.762 3.960 0.000 0.000 0.237 312 G C -0.028 174.860 174.900 -0.019 0.000 1.002 312 G CA 0.546 45.635 45.100 -0.019 0.000 0.702 312 G HN 0.471 nan 8.290 nan 0.000 0.515 313 L N -0.842 120.370 121.223 -0.018 0.000 2.271 313 L HA 0.978 5.318 4.340 0.000 0.000 0.265 313 L C 0.385 177.250 176.870 -0.009 0.000 1.013 313 L CA -0.808 54.023 54.840 -0.016 0.000 0.820 313 L CB 2.144 44.190 42.059 -0.022 0.000 1.352 313 L HN 0.504 nan 8.230 nan 0.000 0.443 314 A N 0.034 122.851 122.820 -0.005 0.000 2.520 314 A HA 0.662 4.982 4.320 0.000 0.000 0.298 314 A C -1.134 176.451 177.584 0.002 0.000 1.051 314 A CA -0.487 51.549 52.037 -0.001 0.000 0.690 314 A CB 1.564 20.564 19.000 -0.001 0.000 1.281 314 A HN 0.279 nan 8.150 nan 0.000 0.402 315 V N 3.567 123.483 119.914 0.003 0.000 2.521 315 V HA 0.177 4.297 4.120 0.000 0.000 0.286 315 V C 0.969 177.067 176.094 0.006 0.000 1.034 315 V CA 0.039 62.342 62.300 0.006 0.000 1.045 315 V CB 0.583 32.409 31.823 0.005 0.000 0.974 315 V HN 0.955 nan 8.190 nan 0.000 0.480 316 R N 2.824 123.332 120.500 0.013 0.000 2.287 316 R HA 0.555 4.895 4.340 0.000 0.000 0.197 316 R C 0.325 176.627 176.300 0.004 0.000 0.900 316 R CA 0.780 56.887 56.100 0.012 0.000 1.052 316 R CB 0.626 30.941 30.300 0.025 0.000 1.117 316 R HN 0.741 nan 8.270 nan 0.000 0.568 317 A N 0.099 122.928 122.820 0.015 0.000 2.602 317 A HA 0.805 5.126 4.320 0.000 0.000 0.290 317 A C -1.662 175.913 177.584 -0.015 0.000 1.114 317 A CA -0.145 51.869 52.037 -0.037 0.000 0.683 317 A CB 1.703 20.699 19.000 -0.007 0.000 1.281 317 A HN 0.077 nan 8.150 nan 0.000 0.416 318 A N 1.252 124.006 122.820 -0.111 0.000 2.741 318 A HA 0.612 4.932 4.320 0.000 0.000 0.298 318 A C -1.475 176.082 177.584 -0.044 0.000 1.153 318 A CA -0.451 51.584 52.037 -0.004 0.000 0.816 318 A CB -0.074 18.920 19.000 -0.009 0.000 1.396 318 A HN 0.949 nan 8.150 nan 0.000 0.407 319 H N 2.910 121.988 119.070 0.014 0.000 2.594 319 H HA 0.487 5.044 4.556 0.000 0.000 0.304 319 H C -2.454 172.883 175.328 0.014 0.000 1.068 319 H CA -1.837 54.224 56.048 0.023 0.000 1.308 319 H CB 0.797 30.589 29.762 0.049 0.000 1.409 319 H HN 0.429 nan 8.280 nan 0.000 0.460 320 P HA 0.173 nan 4.420 nan 0.000 0.278 320 P C -0.331 177.016 177.300 0.078 0.000 1.238 320 P CA -0.446 62.697 63.100 0.071 0.000 0.794 320 P CB 1.565 33.292 31.700 0.044 0.000 0.955 321 I N -1.553 119.048 120.570 0.051 0.000 2.560 321 I HA 0.317 4.487 4.170 0.000 0.000 0.283 321 I C -0.245 175.908 176.117 0.060 0.000 1.115 321 I CA -0.406 60.924 61.300 0.050 0.000 1.066 321 I CB 1.186 39.204 38.000 0.030 0.000 1.221 321 I HN 0.358 nan 8.210 nan 0.000 0.450 322 S N 4.178 119.944 115.700 0.109 0.000 3.949 322 S HA -0.302 4.168 4.470 0.000 0.000 0.626 322 S C 0.968 175.736 174.600 0.280 0.000 2.168 322 S CA 1.623 59.966 58.200 0.239 0.000 4.124 322 S CB -1.134 62.255 63.200 0.315 0.000 0.220 322 S HN 0.830 nan 8.310 nan 0.000 0.750 323 Y N 1.236 121.520 120.300 -0.026 0.000 2.181 323 Y HA 0.190 4.740 4.550 0.000 0.000 0.288 323 Y C 1.637 177.521 175.900 -0.027 0.000 1.146 323 Y CA 0.544 58.634 58.100 -0.017 0.000 1.164 323 Y CB -0.952 37.509 38.460 0.002 0.000 0.982 323 Y HN 0.294 nan 8.280 nan 0.000 0.515 324 V N -0.098 119.876 119.914 0.101 0.000 3.134 324 V HA 0.387 4.507 4.120 0.000 0.000 0.313 324 V C 0.194 176.270 176.094 -0.030 0.000 1.069 324 V CA -0.715 61.568 62.300 -0.028 0.000 1.048 324 V CB 1.634 33.283 31.823 -0.290 0.000 1.119 324 V HN 0.099 nan 8.190 nan 0.000 0.461 325 S N 1.636 117.326 115.700 -0.018 0.000 2.570 325 S HA 0.664 5.134 4.470 0.000 0.000 0.286 325 S C -0.760 173.843 174.600 0.005 0.000 1.099 325 S CA -0.486 57.721 58.200 0.013 0.000 0.913 325 S CB 1.696 64.919 63.200 0.039 0.000 1.085 325 S HN 0.470 nan 8.310 nan 0.000 0.480 326 I N 2.282 122.873 120.570 0.034 0.000 2.330 326 I HA 0.311 4.481 4.170 0.000 0.000 0.286 326 I C -0.929 175.221 176.117 0.055 0.000 1.025 326 I CA -0.686 60.612 61.300 -0.002 0.000 1.197 326 I CB 1.237 39.172 38.000 -0.109 0.000 1.358 326 I HN 0.227 nan 8.210 nan 0.000 0.467 327 V N 6.335 126.262 119.914 0.021 0.000 2.334 327 V HA 0.142 4.262 4.120 0.000 0.000 0.267 327 V C 0.461 176.559 176.094 0.006 0.000 1.040 327 V CA -0.528 61.791 62.300 0.033 0.000 0.866 327 V CB 1.045 32.883 31.823 0.024 0.000 1.019 327 V HN 0.712 nan 8.190 nan 0.000 0.468 328 E N 5.932 126.154 120.200 0.037 0.000 2.180 328 E HA 0.418 4.768 4.350 0.000 0.000 0.283 328 E C -0.655 175.959 176.600 0.022 0.000 1.061 328 E CA -0.341 56.069 56.400 0.017 0.000 0.861 328 E CB 0.655 30.417 29.700 0.104 0.000 1.056 328 E HN 0.622 nan 8.360 nan 0.000 0.407 329 M N 2.635 122.239 119.600 0.007 0.000 2.578 329 M HA 0.386 4.867 4.480 0.000 0.000 0.321 329 M C -0.365 175.941 176.300 0.011 0.000 1.182 329 M CA -0.554 54.751 55.300 0.007 0.000 0.965 329 M CB 2.447 35.045 32.600 -0.004 0.000 1.694 329 M HN 0.376 nan 8.290 nan 0.000 0.461 330 T N 0.784 115.343 114.554 0.009 0.000 2.883 330 T HA 0.620 4.970 4.350 0.000 0.000 0.301 330 T C -0.861 173.838 174.700 -0.000 0.000 1.158 330 T CA -0.640 61.466 62.100 0.010 0.000 1.007 330 T CB 1.885 70.763 68.868 0.017 0.000 1.186 330 T HN 0.756 nan 8.240 nan 0.000 0.499 331 A N 2.499 125.317 122.820 -0.003 0.000 2.540 331 A HA 0.473 4.793 4.320 0.000 0.000 0.239 331 A C 0.521 178.102 177.584 -0.005 0.000 1.061 331 A CA -0.008 52.023 52.037 -0.009 0.000 0.758 331 A CB -0.312 18.682 19.000 -0.011 0.000 0.991 331 A HN 0.811 nan 8.150 nan 0.000 0.502 332 L N 0.000 121.219 121.223 -0.007 0.000 2.949 332 L HA 0.000 4.340 4.340 0.000 0.000 0.249 332 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 332 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502